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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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/MMP1-fe910c8b/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/MMP1-fe910c8b/inputs/seq.fa: 2 curr_seq: _GCGUGUGACAGUAAGCUAAUU_ curr_seq: _UUAGCUUACUGUCACACGCUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCGUGUGACAGUAAGCUAAUU chainId: B, chainSeq: UUAGCUUACUGUCACACGCUU 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: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 645.863793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 645.863793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.259749 (E_RNA) where: Base-Base interactions energy: -3.603 where: short stacking energy: -3.603 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: 747.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -356.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.868259 (E_RNA) where: Base-Base interactions energy: -247.073 where: short stacking energy: -93.097 Base-Backbone interact. energy: -1.035 local terms energy: -115.927029 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -359.776541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.776541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.819684 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.092 local terms energy: -108.800142 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -351.648412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.648412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.064792 (E_RNA) where: Base-Base interactions energy: -245.252 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.226 local terms energy: -117.539061 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -272.873886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.873886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449999 (E_RNA) where: Base-Base interactions energy: -171.400 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.681 local terms energy: -125.368831 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 24.576 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -335.184492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.184492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.154669 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -95.442 Base-Backbone interact. energy: -1.420 local terms energy: -98.360101 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -314.428932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.428932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301374 (E_RNA) where: Base-Base interactions energy: -224.488 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.206 local terms energy: -102.643719 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -322.175636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.175636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.766570 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -92.120 Base-Backbone interact. energy: 2.431 local terms energy: -106.575339 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 11.591 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -346.199344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.389830 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.050 local terms energy: -106.988549 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 6.190 (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: 2 Temperature: 1.300000 Total energy: -245.122459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.122459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.434864 (E_RNA) where: Base-Base interactions energy: -159.882 where: short stacking energy: -71.814 Base-Backbone interact. energy: 6.636 local terms energy: -108.188733 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -248.838048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.838048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.041436 (E_RNA) where: Base-Base interactions energy: -179.065 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.384 local terms energy: -93.591519 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 24.203 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -382.310390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.098646 (E_RNA) where: Base-Base interactions energy: -263.698 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.169 local terms energy: -124.231484 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 5.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -394.505564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.505564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.524484 (E_RNA) where: Base-Base interactions energy: -275.720 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.769 local terms energy: -124.397275 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -389.819799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.708970 (E_RNA) where: Base-Base interactions energy: -284.296 where: short stacking energy: -102.710 Base-Backbone interact. energy: 0.604 local terms energy: -111.016369 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -348.759623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.759623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.032321 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -96.787 Base-Backbone interact. energy: -1.197 local terms energy: -96.058368 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -314.482261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.482261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.690681 (E_RNA) where: Base-Base interactions energy: -216.953 where: short stacking energy: -89.624 Base-Backbone interact. energy: 0.902 local terms energy: -113.639617 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 15.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -352.220193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.220193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136296 (E_RNA) where: Base-Base interactions energy: -246.964 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.857 local terms energy: -111.315774 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 6.916 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -399.441126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.441126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.974592 (E_RNA) where: Base-Base interactions energy: -277.218 where: short stacking energy: -107.107 Base-Backbone interact. energy: -0.309 local terms energy: -128.534737 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -376.180014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.180014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636995 (E_RNA) where: Base-Base interactions energy: -272.332 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.334 local terms energy: -113.970378 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 10.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -274.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.767376 (E_RNA) where: Base-Base interactions energy: -194.290 where: short stacking energy: -69.568 Base-Backbone interact. energy: 2.092 local terms energy: -90.569273 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -295.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.220853 (E_RNA) where: Base-Base interactions energy: -212.692 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.858 local terms energy: -94.671164 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 12.415 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -385.690902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.433070 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.697 local terms energy: -116.804796 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -363.729964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.729964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.876932 (E_RNA) where: Base-Base interactions energy: -268.476 where: short stacking energy: -99.215 Base-Backbone interact. energy: -0.293 local terms energy: -102.634441 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -360.600922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.600922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.244310 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -96.299 Base-Backbone interact. energy: -1.033 local terms energy: -107.940505 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -379.209324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.209324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.824604 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -96.101 Base-Backbone interact. energy: -0.259 local terms energy: -111.415211 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -359.578766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.578766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.066907 (E_RNA) where: Base-Base interactions energy: -257.756 where: short stacking energy: -89.741 Base-Backbone interact. energy: -1.137 local terms energy: -108.173929 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -392.347298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.347298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.312182 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.059 local terms energy: -132.262724 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -409.711734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.970916 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.384 local terms energy: -115.039251 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -402.888868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.248342 (E_RNA) where: Base-Base interactions energy: -279.823 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.334 local terms energy: -128.090966 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -349.219626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.809283 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.184 local terms energy: -116.043667 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 12.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -336.543561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.543561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.591190 (E_RNA) where: Base-Base interactions energy: -247.505 where: short stacking energy: -87.826 Base-Backbone interact. energy: 0.052 local terms energy: -99.138136 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -410.982871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.982871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.994436 (E_RNA) where: Base-Base interactions energy: -301.487 where: short stacking energy: -101.981 Base-Backbone interact. energy: -0.279 local terms energy: -112.228491 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -398.985395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.985395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.303697 (E_RNA) where: Base-Base interactions energy: -296.570 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.220 local terms energy: -105.842217 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -378.404942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.903444 (E_RNA) where: Base-Base interactions energy: -272.402 where: short stacking energy: -98.108 Base-Backbone interact. energy: 1.687 local terms energy: -114.184791 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -383.393961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.393961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336832 (E_RNA) where: Base-Base interactions energy: -273.190 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.453 local terms energy: -115.694023 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -348.834671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.834671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672716 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -86.870 Base-Backbone interact. energy: -0.462 local terms energy: -102.856395 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -22.551 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -392.256729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.925643 (E_RNA) where: Base-Base interactions energy: -278.326 where: short stacking energy: -100.375 Base-Backbone interact. energy: -0.183 local terms energy: -126.416612 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 12.669 (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: 5 Temperature: 1.200000 Total energy: -409.957646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.957646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.486630 (E_RNA) where: Base-Base interactions energy: -301.680 where: short stacking energy: -115.245 Base-Backbone interact. energy: -1.167 local terms energy: -115.943877 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 7.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.578286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.578286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.944046 (E_RNA) where: Base-Base interactions energy: -305.707 where: short stacking energy: -103.033 Base-Backbone interact. energy: -0.067 local terms energy: -134.169523 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -349.601887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.601887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927963 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.136 local terms energy: -110.983525 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -351.336682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.336682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805992 (E_RNA) where: Base-Base interactions energy: -262.802 where: short stacking energy: -98.378 Base-Backbone interact. energy: 4.019 local terms energy: -98.023788 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -412.507390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.988865 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -105.438 Base-Backbone interact. energy: -1.111 local terms energy: -123.241002 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -21.586 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -420.016377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.016377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.507100 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -102.126 Base-Backbone interact. energy: 0.771 local terms energy: -122.530554 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -430.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.921034 (E_RNA) where: Base-Base interactions energy: -317.077 where: short stacking energy: -120.640 Base-Backbone interact. energy: -1.667 local terms energy: -118.177310 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -404.707300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.707300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.614829 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -102.023 Base-Backbone interact. energy: -0.433 local terms energy: -112.924894 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -404.135621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.758521 (E_RNA) where: Base-Base interactions energy: -292.326 where: short stacking energy: -111.405 Base-Backbone interact. energy: 0.526 local terms energy: -123.958408 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -375.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697450 (E_RNA) where: Base-Base interactions energy: -285.754 where: short stacking energy: -114.531 Base-Backbone interact. energy: 0.196 local terms energy: -99.923284 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -425.492626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.492626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.978045 (E_RNA) where: Base-Base interactions energy: -304.405 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.015 local terms energy: -131.558554 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 10.485 (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: 6 Temperature: 1.250000 Total energy: -426.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.783425 (E_RNA) where: Base-Base interactions energy: -313.982 where: short stacking energy: -119.344 Base-Backbone interact. energy: -0.578 local terms energy: -122.599246 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 10.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -379.878115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111496 (E_RNA) where: Base-Base interactions energy: -309.595 where: short stacking energy: -117.832 Base-Backbone interact. energy: -0.464 local terms energy: -83.097443 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 13.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -356.193004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.193004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.460553 (E_RNA) where: Base-Base interactions energy: -258.400 where: short stacking energy: -98.524 Base-Backbone interact. energy: -0.605 local terms energy: -106.455696 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -428.425132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.425132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.963987 (E_RNA) where: Base-Base interactions energy: -303.115 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.326 local terms energy: -130.523700 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -444.333726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.161858 (E_RNA) where: Base-Base interactions energy: -313.351 where: short stacking energy: -120.804 Base-Backbone interact. energy: -0.750 local terms energy: -140.060856 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -414.909618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.909618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.006042 (E_RNA) where: Base-Base interactions energy: -306.002 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.326 local terms energy: -117.050568 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -416.284819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.284819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.858369 (E_RNA) where: Base-Base interactions energy: -300.603 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.711 local terms energy: -124.694668 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -407.080262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.080262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.979690 (E_RNA) where: Base-Base interactions energy: -288.083 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.350 local terms energy: -123.547122 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -431.190961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.190961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.436487 (E_RNA) where: Base-Base interactions energy: -307.932 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.040 local terms energy: -124.465284 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -353.543686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.819131 (E_RNA) where: Base-Base interactions energy: -245.895 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.987 local terms energy: -112.937813 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 6.275 (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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -383.954428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.718238 (E_RNA) where: Base-Base interactions energy: -286.924 where: short stacking energy: -110.569 Base-Backbone interact. energy: 0.055 local terms energy: -106.849350 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.675100 (E_RNA) where: Base-Base interactions energy: -299.481 where: short stacking energy: -114.203 Base-Backbone interact. energy: -0.538 local terms energy: -113.759128 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -329.069770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.069770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.737742 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -90.055 Base-Backbone interact. energy: 0.337 local terms energy: -100.069326 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -462.393731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.393731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.693340 (E_RNA) where: Base-Base interactions energy: -329.331 where: short stacking energy: -134.867 Base-Backbone interact. energy: -1.003 local terms energy: -142.359688 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -404.971902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.971902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.793413 (E_RNA) where: Base-Base interactions energy: -286.270 where: short stacking energy: -107.839 Base-Backbone interact. energy: -0.490 local terms energy: -124.044129 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -445.199568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.199568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.912964 (E_RNA) where: Base-Base interactions energy: -333.608 where: short stacking energy: -133.127 Base-Backbone interact. energy: -1.191 local terms energy: -118.113778 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -408.105993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.116255 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.650 local terms energy: -107.663765 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 5.010 (S_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: -446.381197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.405903 (E_RNA) where: Base-Base interactions energy: -325.414 where: short stacking energy: -125.960 Base-Backbone interact. energy: 1.391 local terms energy: -127.382219 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -401.535143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.535143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.575709 (E_RNA) where: Base-Base interactions energy: -282.596 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.107 local terms energy: -130.872346 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 12.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -386.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530982 (E_RNA) where: Base-Base interactions energy: -270.681 where: short stacking energy: -96.734 Base-Backbone interact. energy: -1.933 local terms energy: -122.917221 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -363.943549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.808054 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.541 local terms energy: -107.174644 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 9.865 (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: 8 Temperature: 1.300000 Total energy: -393.448618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.448618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.419238 (E_RNA) where: Base-Base interactions energy: -290.879 where: short stacking energy: -108.780 Base-Backbone interact. energy: -1.220 local terms energy: -106.319793 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -368.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.887251 (E_RNA) where: Base-Base interactions energy: -271.289 where: short stacking energy: -103.466 Base-Backbone interact. energy: 0.993 local terms energy: -104.591447 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -463.259237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.259237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.807224 (E_RNA) where: Base-Base interactions energy: -335.212 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.365 local terms energy: -139.868725 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -461.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.413620 (E_RNA) where: Base-Base interactions energy: -324.627 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.439 local terms energy: -142.347701 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -408.679479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.679479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.033083 (E_RNA) where: Base-Base interactions energy: -286.863 where: short stacking energy: -99.409 Base-Backbone interact. energy: -0.588 local terms energy: -127.581968 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -27.290 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -421.205243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.205243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022737 (E_RNA) where: Base-Base interactions energy: -309.439 where: short stacking energy: -123.883 Base-Backbone interact. energy: 0.462 local terms energy: -124.045277 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 11.817 (S_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: 9 Temperature: 1.100000 Total energy: -452.218286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.218286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.585819 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -121.517 Base-Backbone interact. energy: 0.616 local terms energy: -127.059003 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -27.296 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: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -429.945039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.945039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.496061 (E_RNA) where: Base-Base interactions energy: -308.925 where: short stacking energy: -116.920 Base-Backbone interact. energy: -0.693 local terms energy: -126.878300 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 6.551 (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: 9 Temperature: 1.200000 Total energy: -406.801213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.666994 (E_RNA) where: Base-Base interactions energy: -298.333 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.996 local terms energy: -114.337716 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 6.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -430.283830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.283830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.978349 (E_RNA) where: Base-Base interactions energy: -326.361 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.010 local terms energy: -105.249620 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -386.944068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.876742 (E_RNA) where: Base-Base interactions energy: -290.615 where: short stacking energy: -112.154 Base-Backbone interact. energy: -1.341 local terms energy: -109.072689 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 13.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -381.136775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.136775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401090 (E_RNA) where: Base-Base interactions energy: -283.790 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.877 local terms energy: -108.734094 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -8.670 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 12.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -482.769502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.769502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.432143 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.569 local terms energy: -133.691179 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -453.240796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.240796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.638220 (E_RNA) where: Base-Base interactions energy: -338.194 where: short stacking energy: -130.946 Base-Backbone interact. energy: 0.462 local terms energy: -128.322044 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -29.448 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -428.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.897954 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -119.270 Base-Backbone interact. energy: 0.911 local terms energy: -116.497554 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -402.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.407731 (E_RNA) where: Base-Base interactions energy: -284.839 where: short stacking energy: -100.181 Base-Backbone interact. energy: -0.328 local terms energy: -121.240490 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -448.712397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.712397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.521067 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.453 local terms energy: -125.374395 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -443.491856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.491856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.783235 (E_RNA) where: Base-Base interactions energy: -323.282 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.547 local terms energy: -124.954872 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -463.697889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.697889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.940432 (E_RNA) where: Base-Base interactions energy: -336.509 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.026 local terms energy: -128.405607 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -380.017810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.017810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.697252 (E_RNA) where: Base-Base interactions energy: -279.104 where: short stacking energy: -104.567 Base-Backbone interact. energy: -0.027 local terms energy: -111.566476 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -392.248316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280345 (E_RNA) where: Base-Base interactions energy: -282.151 where: short stacking energy: -108.301 Base-Backbone interact. energy: -1.619 local terms energy: -116.510109 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 8.032 (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: 10 Temperature: 1.350000 Total energy: -400.790147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.790147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.660023 (E_RNA) where: Base-Base interactions energy: -306.907 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.670 local terms energy: -99.083291 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -495.599604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.599604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.846820 (E_RNA) where: Base-Base interactions energy: -351.989 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.306 local terms energy: -148.551583 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 5.247 (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: 11 Temperature: 0.950000 Total energy: -470.449215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.097059 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -136.906 Base-Backbone interact. energy: 0.002 local terms energy: -118.047163 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -453.715694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.977840 (E_RNA) where: Base-Base interactions energy: -332.781 where: short stacking energy: -122.132 Base-Backbone interact. energy: -1.239 local terms energy: -123.958167 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -459.911613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.911613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.499414 (E_RNA) where: Base-Base interactions energy: -335.307 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.895 local terms energy: -128.297679 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -382.513841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.513841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440829 (E_RNA) where: Base-Base interactions energy: -288.026 where: short stacking energy: -104.205 Base-Backbone interact. energy: 0.626 local terms energy: -101.040043 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -451.536432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.536432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.191659 (E_RNA) where: Base-Base interactions energy: -326.221 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.290 local terms energy: -126.681109 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -432.671640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.671640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.439154 (E_RNA) where: Base-Base interactions energy: -298.231 where: short stacking energy: -110.984 Base-Backbone interact. energy: -0.179 local terms energy: -138.029787 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -409.696895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.696895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.005744 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.399 local terms energy: -108.301237 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -355.487195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.487195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.742351 (E_RNA) where: Base-Base interactions energy: -264.401 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.388 local terms energy: -99.952949 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 9.255 (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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -397.226694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.226694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702406 (E_RNA) where: Base-Base interactions energy: -288.151 where: short stacking energy: -107.156 Base-Backbone interact. energy: -0.840 local terms energy: -113.710576 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 5.476 (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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -496.527270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.527270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.085813 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -134.640 Base-Backbone interact. energy: -1.255 local terms energy: -149.664979 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 4.559 (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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -460.330993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.330993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.176812 (E_RNA) where: Base-Base interactions energy: -330.331 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.427 local terms energy: -133.743831 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -471.547192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017411 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -135.742 Base-Backbone interact. energy: 0.251 local terms energy: -133.488825 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -450.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.244115 (E_RNA) where: Base-Base interactions energy: -326.422 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.761 local terms energy: -126.061303 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -456.768224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.768224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.640017 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.954 local terms energy: -133.920995 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -38.561 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: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -375.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.106836 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -98.151 Base-Backbone interact. energy: -0.670 local terms energy: -115.836816 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -433.912600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.912600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.700811 (E_RNA) where: Base-Base interactions energy: -314.180 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.275 local terms energy: -128.246242 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -433.827743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.827743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.255533 (E_RNA) where: Base-Base interactions energy: -300.549 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.116 local terms energy: -135.590898 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -408.103301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.103301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.842440 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.067 local terms energy: -109.611397 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 6.739 (S_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: 12 Temperature: 1.350000 Total energy: -347.234653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.071835 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.475 local terms energy: -107.936103 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -502.290243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526424 (E_RNA) where: Base-Base interactions energy: -356.203 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.085 local terms energy: -150.238668 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -481.224250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.224250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.517716 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.250 local terms energy: -124.382586 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -461.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.094380 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.730 local terms energy: -119.882306 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -461.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807086 (E_RNA) where: Base-Base interactions energy: -340.892 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.011 local terms energy: -120.903816 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -447.884729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.884729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.461167 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -120.057 Base-Backbone interact. energy: 2.639 local terms energy: -121.406339 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -456.101111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.101111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.307394 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.537 local terms energy: -136.016918 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -344.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.977333 (E_RNA) where: Base-Base interactions energy: -255.736 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.435 local terms energy: -95.806373 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -432.054159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.054159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.801059 (E_RNA) where: Base-Base interactions energy: -307.995 where: short stacking energy: -123.852 Base-Backbone interact. energy: 1.763 local terms energy: -131.794943 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -415.513942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.513942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992577 (E_RNA) where: Base-Base interactions energy: -294.563 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.068 local terms energy: -123.361705 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -365.177363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.177363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716807 (E_RNA) where: Base-Base interactions energy: -272.714 where: short stacking energy: -101.551 Base-Backbone interact. energy: -0.504 local terms energy: -106.498143 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -501.751014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.751014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757680 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.453 local terms energy: -141.808355 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -482.452607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.276268 (E_RNA) where: Base-Base interactions energy: -353.269 where: short stacking energy: -135.623 Base-Backbone interact. energy: -0.024 local terms energy: -131.983359 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -459.083300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.083300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.025775 (E_RNA) where: Base-Base interactions energy: -336.254 where: short stacking energy: -117.786 Base-Backbone interact. energy: 0.275 local terms energy: -126.869631 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -472.372232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.372232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.280346 (E_RNA) where: Base-Base interactions energy: -334.102 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.511 local terms energy: -138.666415 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.804 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -455.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.033299 (E_RNA) where: Base-Base interactions energy: -329.845 where: short stacking energy: -127.512 Base-Backbone interact. energy: -0.459 local terms energy: -131.119848 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -442.418687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.418687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.495097 (E_RNA) where: Base-Base interactions energy: -322.803 where: short stacking energy: -121.447 Base-Backbone interact. energy: -1.571 local terms energy: -122.121695 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 4.076 (S_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: 14 Temperature: 1.200000 Total energy: -449.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.434973 (E_RNA) where: Base-Base interactions energy: -322.995 where: short stacking energy: -125.393 Base-Backbone interact. energy: -0.598 local terms energy: -132.841360 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -346.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.543168 (E_RNA) where: Base-Base interactions energy: -264.006 where: short stacking energy: -83.449 Base-Backbone interact. energy: -0.258 local terms energy: -91.279942 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -443.944610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.944610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.778119 (E_RNA) where: Base-Base interactions energy: -314.372 where: short stacking energy: -128.942 Base-Backbone interact. energy: 1.873 local terms energy: -136.279309 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -411.411800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.411800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.828464 (E_RNA) where: Base-Base interactions energy: -303.969 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.807 local terms energy: -115.052515 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 8.417 (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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -510.067154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.067154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.521108 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.289 local terms energy: -143.911101 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 5.454 (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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -468.670118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.670118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493504 (E_RNA) where: Base-Base interactions energy: -342.177 where: short stacking energy: -128.903 Base-Backbone interact. energy: 0.137 local terms energy: -129.453717 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -466.340126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.340126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411068 (E_RNA) where: Base-Base interactions energy: -336.549 where: short stacking energy: -124.419 Base-Backbone interact. energy: 0.125 local terms energy: -131.987817 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -484.013519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.981146 (E_RNA) where: Base-Base interactions energy: -351.905 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.776 local terms energy: -133.300312 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 1.968 (S_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: 15 Temperature: 1.100000 Total energy: -450.853775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.670288 (E_RNA) where: Base-Base interactions energy: -340.336 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.241 local terms energy: -112.093069 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -446.766160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.766160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.473015 (E_RNA) where: Base-Base interactions energy: -319.452 where: short stacking energy: -126.003 Base-Backbone interact. energy: -1.166 local terms energy: -128.855259 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 2.707 (S_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: 15 Temperature: 1.200000 Total energy: -472.355431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.355431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.346759 (E_RNA) where: Base-Base interactions energy: -348.972 where: short stacking energy: -130.248 Base-Backbone interact. energy: -1.014 local terms energy: -126.305843 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -450.906822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.906822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.404089 (E_RNA) where: Base-Base interactions energy: -317.386 where: short stacking energy: -121.757 Base-Backbone interact. energy: 1.349 local terms energy: -138.367326 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 3.497 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -339.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.781400 (E_RNA) where: Base-Base interactions energy: -237.506 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.827 local terms energy: -113.448810 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 11.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -409.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.728220 (E_RNA) where: Base-Base interactions energy: -286.151 where: short stacking energy: -115.827 Base-Backbone interact. energy: 0.596 local terms energy: -132.173726 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -475.521438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.521438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.170365 (E_RNA) where: Base-Base interactions energy: -347.202 where: short stacking energy: -131.363 Base-Backbone interact. energy: 1.424 local terms energy: -132.391846 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -506.274899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.274899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.170232 (E_RNA) where: Base-Base interactions energy: -366.585 where: short stacking energy: -142.504 Base-Backbone interact. energy: -0.544 local terms energy: -144.041275 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -485.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.637346 (E_RNA) where: Base-Base interactions energy: -347.517 where: short stacking energy: -131.713 Base-Backbone interact. energy: -1.350 local terms energy: -138.770455 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -463.632696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.632696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.571093 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -129.118 Base-Backbone interact. energy: -0.174 local terms energy: -142.655028 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -467.423888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.423888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.762319 (E_RNA) where: Base-Base interactions energy: -334.438 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.327 local terms energy: -133.996777 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -33.599 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: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -443.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.425643 (E_RNA) where: Base-Base interactions energy: -320.834 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.187 local terms energy: -128.404710 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -443.171822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.129027 (E_RNA) where: Base-Base interactions energy: -328.213 where: short stacking energy: -129.384 Base-Backbone interact. energy: -1.006 local terms energy: -116.910095 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -465.656503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.656503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.910736 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.006 local terms energy: -119.068796 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -415.304993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.304993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.746456 (E_RNA) where: Base-Base interactions energy: -309.544 where: short stacking energy: -119.340 Base-Backbone interact. energy: -1.736 local terms energy: -108.465743 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 4.441 (S_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: 16 Temperature: 1.350000 Total energy: -298.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323423 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.131 local terms energy: -103.948561 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 14.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -479.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.483185 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -133.135 Base-Backbone interact. energy: -0.315 local terms energy: -142.027623 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -498.887306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.887306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830900 (E_RNA) where: Base-Base interactions energy: -365.763 where: short stacking energy: -140.919 Base-Backbone interact. energy: -0.559 local terms energy: -136.509476 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -497.394620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.128551 (E_RNA) where: Base-Base interactions energy: -352.711 where: short stacking energy: -134.621 Base-Backbone interact. energy: -2.483 local terms energy: -146.934690 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 4.734 (S_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: 17 Temperature: 1.050000 Total energy: -481.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.921441 (E_RNA) where: Base-Base interactions energy: -340.980 where: short stacking energy: -129.483 Base-Backbone interact. energy: 0.213 local terms energy: -144.153554 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -452.975731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.975731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.951659 (E_RNA) where: Base-Base interactions energy: -328.773 where: short stacking energy: -129.524 Base-Backbone interact. energy: 0.146 local terms energy: -130.325139 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -444.892682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.892682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.029691 (E_RNA) where: Base-Base interactions energy: -318.431 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.317 local terms energy: -127.282155 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -433.723556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.723556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.252635 (E_RNA) where: Base-Base interactions energy: -314.736 where: short stacking energy: -118.295 Base-Backbone interact. energy: 0.005 local terms energy: -127.521225 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -481.323985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.323985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.107747 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -127.824 Base-Backbone interact. energy: -1.713 local terms energy: -132.104150 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -39.052 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -432.016618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.789915 (E_RNA) where: Base-Base interactions energy: -315.843 where: short stacking energy: -120.760 Base-Backbone interact. energy: -1.592 local terms energy: -118.354367 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 3.773 (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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -275.751414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.751414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.525951 (E_RNA) where: Base-Base interactions energy: -193.919 where: short stacking energy: -77.501 Base-Backbone interact. energy: -1.628 local terms energy: -98.627139 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 17.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -500.619891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425996 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.303 local terms energy: -150.126960 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 4.806 (S_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: 18 Temperature: 0.950000 Total energy: -491.744917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984716 (E_RNA) where: Base-Base interactions energy: -354.825 where: short stacking energy: -135.405 Base-Backbone interact. energy: 0.540 local terms energy: -140.964468 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -501.402713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.014998 (E_RNA) where: Base-Base interactions energy: -360.888 where: short stacking energy: -141.622 Base-Backbone interact. energy: 6.204 local terms energy: -151.330211 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -479.076270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.638312 (E_RNA) where: Base-Base interactions energy: -350.558 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.248 local terms energy: -131.832083 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -462.473689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.473689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.301156 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.368 local terms energy: -117.252712 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.187882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.187882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328730 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.655 local terms energy: -132.460350 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -489.979694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.979694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.575814 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.285 local terms energy: -129.559069 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -432.195528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.195528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.474240 (E_RNA) where: Base-Base interactions energy: -306.592 where: short stacking energy: -116.300 Base-Backbone interact. energy: -1.137 local terms energy: -130.745715 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -423.750070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.980910 (E_RNA) where: Base-Base interactions energy: -310.704 where: short stacking energy: -119.797 Base-Backbone interact. energy: 0.613 local terms energy: -120.889851 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -280.977123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.977123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.219277 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -81.834 Base-Backbone interact. energy: 0.008 local terms energy: -90.108471 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -503.197470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.197470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.724118 (E_RNA) where: Base-Base interactions energy: -360.947 where: short stacking energy: -146.578 Base-Backbone interact. energy: -1.098 local terms energy: -145.678657 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -509.644043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.644043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.390629 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -142.619 Base-Backbone interact. energy: 0.062 local terms energy: -135.063775 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -499.023339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.023339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.874514 (E_RNA) where: Base-Base interactions energy: -365.668 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.714 local terms energy: -134.492913 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -478.596006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.596006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742189 (E_RNA) where: Base-Base interactions energy: -341.233 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.633 local terms energy: -136.876531 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -463.863822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.863822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.863337 (E_RNA) where: Base-Base interactions energy: -326.966 where: short stacking energy: -131.155 Base-Backbone interact. energy: -0.068 local terms energy: -139.829103 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -503.356894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.893480 (E_RNA) where: Base-Base interactions energy: -363.745 where: short stacking energy: -135.019 Base-Backbone interact. energy: -0.208 local terms energy: -139.939744 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -445.356854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.356854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.737609 (E_RNA) where: Base-Base interactions energy: -321.609 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.250 local terms energy: -126.878689 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -423.485147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.485147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.869994 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.384 local terms energy: -120.622822 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -418.857296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.857296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.235659 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -117.960 Base-Backbone interact. energy: 0.162 local terms energy: -101.533493 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -261.922307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.445062 (E_RNA) where: Base-Base interactions energy: -192.046 where: short stacking energy: -75.777 Base-Backbone interact. energy: 0.687 local terms energy: -89.085977 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 18.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -525.296749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938563 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -145.719 Base-Backbone interact. energy: -0.201 local terms energy: -150.760413 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -488.176250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770037 (E_RNA) where: Base-Base interactions energy: -353.094 where: short stacking energy: -136.508 Base-Backbone interact. energy: -1.126 local terms energy: -136.550702 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -504.641058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.641058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468026 (E_RNA) where: Base-Base interactions energy: -359.731 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.639 local terms energy: -145.098215 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -486.636017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.238264 (E_RNA) where: Base-Base interactions energy: -353.577 where: short stacking energy: -120.766 Base-Backbone interact. energy: 0.378 local terms energy: -134.039841 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -29.152 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.786577 (E_RNA) where: Base-Base interactions energy: -371.620 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.032 local terms energy: -141.191343 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -450.288441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.707473 (E_RNA) where: Base-Base interactions energy: -327.733 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.154 local terms energy: -126.820684 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -447.807119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.274277 (E_RNA) where: Base-Base interactions energy: -322.471 where: short stacking energy: -123.240 Base-Backbone interact. energy: -0.889 local terms energy: -128.914359 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -414.047022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.504331 (E_RNA) where: Base-Base interactions energy: -299.800 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.234 local terms energy: -122.470381 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -413.986718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.986718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.419564 (E_RNA) where: Base-Base interactions energy: -311.411 where: short stacking energy: -114.274 Base-Backbone interact. energy: 2.596 local terms energy: -108.603804 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -353.649957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.649957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434229 (E_RNA) where: Base-Base interactions energy: -246.247 where: short stacking energy: -88.213 Base-Backbone interact. energy: 0.885 local terms energy: -119.072820 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -24.965 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -520.306908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.306908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.894816 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -139.987 Base-Backbone interact. energy: 2.646 local terms energy: -141.171174 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -38.941 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -528.614559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.614559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.059211 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.567 local terms energy: -147.814796 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -44.752 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: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -474.129371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.129371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.920761 (E_RNA) where: Base-Base interactions energy: -345.602 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.829 local terms energy: -130.489467 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -531.380624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322697 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.222 local terms energy: -150.496567 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -487.976269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.481823 (E_RNA) where: Base-Base interactions energy: -345.852 where: short stacking energy: -128.945 Base-Backbone interact. energy: 1.905 local terms energy: -144.534372 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -456.542294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.542294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.715708 (E_RNA) where: Base-Base interactions energy: -329.589 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.371 local terms energy: -133.755995 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -444.868879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.293905 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.393 local terms energy: -117.779811 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 7.425 (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: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -431.235569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.235569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.842239 (E_RNA) where: Base-Base interactions energy: -304.901 where: short stacking energy: -122.652 Base-Backbone interact. energy: 0.577 local terms energy: -134.517375 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 7.607 (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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -392.552352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.793482 (E_RNA) where: Base-Base interactions energy: -287.052 where: short stacking energy: -115.977 Base-Backbone interact. energy: 0.647 local terms energy: -111.389031 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -374.054176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174058 (E_RNA) where: Base-Base interactions energy: -281.392 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.209 local terms energy: -102.572789 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -24.831 Dist. restrs. and SS energy: 10.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -525.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.812377 (E_RNA) where: Base-Base interactions energy: -373.118 where: short stacking energy: -136.859 Base-Backbone interact. energy: -1.406 local terms energy: -151.289166 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -519.923059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.923059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.363493 (E_RNA) where: Base-Base interactions energy: -366.107 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.174 local terms energy: -154.318546 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.646693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.646693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.855785 (E_RNA) where: Base-Base interactions energy: -380.690 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.288 local terms energy: -149.782281 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -473.953361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.953361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.079657 (E_RNA) where: Base-Base interactions energy: -340.397 where: short stacking energy: -124.404 Base-Backbone interact. energy: -0.819 local terms energy: -133.863981 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -502.604527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.604527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023655 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.217 local terms energy: -136.248910 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 1.419 (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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -464.480535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.480535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491646 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -130.186 Base-Backbone interact. energy: -0.266 local terms energy: -131.594060 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -442.948906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.948906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.142802 (E_RNA) where: Base-Base interactions energy: -321.266 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.514 local terms energy: -126.362839 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -429.312648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.312648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772368 (E_RNA) where: Base-Base interactions energy: -313.231 where: short stacking energy: -118.066 Base-Backbone interact. energy: 0.410 local terms energy: -120.952101 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -392.836882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.797492 (E_RNA) where: Base-Base interactions energy: -289.484 where: short stacking energy: -109.014 Base-Backbone interact. energy: -1.602 local terms energy: -112.710593 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -399.250153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.250153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.965076 (E_RNA) where: Base-Base interactions energy: -283.638 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.114 local terms energy: -119.213807 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -526.254442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.633152 (E_RNA) where: Base-Base interactions energy: -384.442 where: short stacking energy: -145.209 Base-Backbone interact. energy: -0.622 local terms energy: -141.569200 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -541.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152268 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -157.931 Base-Backbone interact. energy: -0.588 local terms energy: -141.571507 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.416 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -515.690335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.814562 (E_RNA) where: Base-Base interactions energy: -384.886 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.106 local terms energy: -131.141027 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -501.845748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.310181 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -136.762 Base-Backbone interact. energy: -0.606 local terms energy: -137.927054 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -471.610866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.610866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.980120 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -127.254 Base-Backbone interact. energy: -0.643 local terms energy: -145.392935 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -440.955036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999307 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -127.554 Base-Backbone interact. energy: 3.159 local terms energy: -128.707518 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -465.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.759000 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -129.149 Base-Backbone interact. energy: 0.764 local terms energy: -131.481318 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 8.581 (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: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -415.128295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.128295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.295606 (E_RNA) where: Base-Base interactions energy: -311.958 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.404 local terms energy: -108.933733 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 6.167 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -403.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457357 (E_RNA) where: Base-Base interactions energy: -289.620 where: short stacking energy: -119.817 Base-Backbone interact. energy: -0.893 local terms energy: -123.943462 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -383.687908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.687908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865323 (E_RNA) where: Base-Base interactions energy: -280.272 where: short stacking energy: -101.407 Base-Backbone interact. energy: -0.507 local terms energy: -107.085773 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -552.319398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599272 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.609 local terms energy: -157.741504 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.961 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -534.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.134878 (E_RNA) where: Base-Base interactions energy: -382.026 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.742 local terms energy: -152.366797 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -535.852269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.852269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.273206 (E_RNA) where: Base-Base interactions energy: -386.554 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.242 local terms energy: -150.116180 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -498.387478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.387478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068125 (E_RNA) where: Base-Base interactions energy: -363.297 where: short stacking energy: -139.644 Base-Backbone interact. energy: 0.222 local terms energy: -135.993532 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -34.074 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -455.050251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.050251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208707 (E_RNA) where: Base-Base interactions energy: -321.981 where: short stacking energy: -118.718 Base-Backbone interact. energy: 4.150 local terms energy: -140.377919 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -462.339955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.339955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.132489 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.645 local terms energy: -124.842830 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -454.021483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.021483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.541181 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.490 local terms energy: -117.020924 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -433.668939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.635369 (E_RNA) where: Base-Base interactions energy: -321.439 where: short stacking energy: -119.340 Base-Backbone interact. energy: -1.004 local terms energy: -116.192889 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -378.682749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.682749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.287432 (E_RNA) where: Base-Base interactions energy: -281.859 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.368 local terms energy: -98.060209 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 1.605 (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: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -381.569997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.039267 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -108.492 Base-Backbone interact. energy: -0.246 local terms energy: -117.957495 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -547.143840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381922 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -152.927 Base-Backbone interact. energy: -0.791 local terms energy: -151.695100 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.396 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -540.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464441 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -147.990 Base-Backbone interact. energy: 0.291 local terms energy: -150.622913 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -44.009 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.186691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.186691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.368089 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.301 local terms energy: -144.259291 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.704 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -504.184542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.184542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962997 (E_RNA) where: Base-Base interactions energy: -358.127 where: short stacking energy: -137.366 Base-Backbone interact. energy: 0.442 local terms energy: -147.277751 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.040 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -438.911938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.911938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.892871 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -116.547 Base-Backbone interact. energy: -1.652 local terms energy: -130.753751 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -486.100683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.469753 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -141.772 Base-Backbone interact. energy: 0.132 local terms energy: -124.907035 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -38.518 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -449.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414960 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.953 local terms energy: -135.533139 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -418.272675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.272675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.677967 (E_RNA) where: Base-Base interactions energy: -302.645 where: short stacking energy: -102.905 Base-Backbone interact. energy: -2.284 local terms energy: -114.748917 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -371.485983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.485983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617662 (E_RNA) where: Base-Base interactions energy: -268.241 where: short stacking energy: -99.061 Base-Backbone interact. energy: 2.230 local terms energy: -109.606787 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -375.953794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.953794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332695 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -98.768 Base-Backbone interact. energy: -1.128 local terms energy: -119.877988 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -547.460673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.485635 (E_RNA) where: Base-Base interactions energy: -389.834 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.308 local terms energy: -157.344026 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -40.846 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -544.542841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.542841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.856542 (E_RNA) where: Base-Base interactions energy: -381.878 where: short stacking energy: -144.474 Base-Backbone interact. energy: -0.371 local terms energy: -162.607747 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -43.154 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -541.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.542511 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.380 local terms energy: -152.905748 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -45.435 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -496.457693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.457693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647693 (E_RNA) where: Base-Base interactions energy: -353.697 where: short stacking energy: -135.289 Base-Backbone interact. energy: 4.079 local terms energy: -147.030274 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -508.445066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.445066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.854672 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.270 local terms energy: -134.948396 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -39.539 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -421.875377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.042018 (E_RNA) where: Base-Base interactions energy: -298.717 where: short stacking energy: -117.320 Base-Backbone interact. energy: 0.479 local terms energy: -127.804066 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -444.827426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.827426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.753159 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -123.141 Base-Backbone interact. energy: 1.177 local terms energy: -130.080912 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -457.921276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.921276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.668223 (E_RNA) where: Base-Base interactions energy: -336.103 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.515 local terms energy: -123.050399 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -385.112119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.119033 (E_RNA) where: Base-Base interactions energy: -288.695 where: short stacking energy: -109.595 Base-Backbone interact. energy: 4.256 local terms energy: -106.174797 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -370.736990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.736990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.895594 (E_RNA) where: Base-Base interactions energy: -273.659 where: short stacking energy: -103.376 Base-Backbone interact. energy: -1.776 local terms energy: -104.460511 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -546.005832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.111689 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -147.776 Base-Backbone interact. energy: 0.382 local terms energy: -152.041867 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -547.649343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.097791 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.141 local terms energy: -157.527446 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -530.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049178 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.427 local terms energy: -145.186151 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -530.559278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.010282 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.189 local terms energy: -159.165002 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.968200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.968200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043747 (E_RNA) where: Base-Base interactions energy: -352.412 where: short stacking energy: -133.681 Base-Backbone interact. energy: -1.482 local terms energy: -141.149464 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -447.055286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.055286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.468876 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -126.440 Base-Backbone interact. energy: -0.575 local terms energy: -128.788431 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 4.414 (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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -426.077195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.077195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.698644 (E_RNA) where: Base-Base interactions energy: -298.699 where: short stacking energy: -125.248 Base-Backbone interact. energy: 1.439 local terms energy: -131.438036 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -478.001364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.001364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.369058 (E_RNA) where: Base-Base interactions energy: -353.045 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.463 local terms energy: -124.879870 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.368 (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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -377.224031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.224031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906201 (E_RNA) where: Base-Base interactions energy: -267.831 where: short stacking energy: -101.931 Base-Backbone interact. energy: -0.907 local terms energy: -111.167446 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -375.782991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.782991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.989708 (E_RNA) where: Base-Base interactions energy: -274.429 where: short stacking energy: -102.211 Base-Backbone interact. energy: -1.688 local terms energy: -109.872173 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -552.800714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308281 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.170 local terms energy: -154.523647 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -538.265707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361660 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -150.715 Base-Backbone interact. energy: -0.827 local terms energy: -147.540966 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -531.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237490 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -152.621 Base-Backbone interact. energy: 0.321 local terms energy: -143.906118 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -44.201 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -532.942296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.380691 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.745 local terms energy: -147.299538 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -501.874443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.874443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.425925 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.125 local terms energy: -135.892388 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -452.200954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.200954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475195 (E_RNA) where: Base-Base interactions energy: -323.090 where: short stacking energy: -131.871 Base-Backbone interact. energy: -0.262 local terms energy: -138.123149 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 9.274 (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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -475.183087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.183087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.394758 (E_RNA) where: Base-Base interactions energy: -343.973 where: short stacking energy: -126.824 Base-Backbone interact. energy: -0.566 local terms energy: -131.536755 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -430.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.424267 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -120.738 Base-Backbone interact. energy: 0.067 local terms energy: -123.285132 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -389.120038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.120038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.259540 (E_RNA) where: Base-Base interactions energy: -278.455 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.055 local terms energy: -113.749870 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -29.106 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.698565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.263634 (E_RNA) where: Base-Base interactions energy: -273.395 where: short stacking energy: -95.317 Base-Backbone interact. energy: -0.801 local terms energy: -107.067091 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -553.110282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392350 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.484 local terms energy: -157.377548 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -544.931079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982724 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.238 local terms energy: -156.962523 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -43.719 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: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -521.980526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241072 (E_RNA) where: Base-Base interactions energy: -371.587 where: short stacking energy: -136.992 Base-Backbone interact. energy: -1.087 local terms energy: -149.567167 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.793 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -531.881983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.881983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.424374 (E_RNA) where: Base-Base interactions energy: -382.319 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.804 local terms energy: -149.304948 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -498.342513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.342513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.562334 (E_RNA) where: Base-Base interactions energy: -366.203 where: short stacking energy: -136.524 Base-Backbone interact. energy: 5.400 local terms energy: -137.758781 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -447.676909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.676909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.141838 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -134.050 Base-Backbone interact. energy: -0.614 local terms energy: -129.852665 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 10.465 (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: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -476.625755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.625755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.451978 (E_RNA) where: Base-Base interactions energy: -349.463 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.165 local terms energy: -127.823763 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -35.636 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -414.612206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.612206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.319305 (E_RNA) where: Base-Base interactions energy: -292.072 where: short stacking energy: -105.599 Base-Backbone interact. energy: -0.107 local terms energy: -126.139968 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -29.279 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -431.109919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.109919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.044624 (E_RNA) where: Base-Base interactions energy: -308.901 where: short stacking energy: -111.819 Base-Backbone interact. energy: -0.340 local terms energy: -122.803214 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -417.649042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.649042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.920345 (E_RNA) where: Base-Base interactions energy: -301.772 where: short stacking energy: -115.955 Base-Backbone interact. energy: -0.369 local terms energy: -119.778707 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -557.165899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.165899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.239342 (E_RNA) where: Base-Base interactions energy: -395.881 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.583 local terms energy: -160.775345 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -43.482 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: 30 Temperature: 0.950000 Total energy: -546.900017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967675 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.325 local terms energy: -154.165101 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -531.876261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442226 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.227 local terms energy: -154.263067 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -43.036 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -523.353497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.984749 (E_RNA) where: Base-Base interactions energy: -374.367 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.493 local terms energy: -149.124800 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -467.895416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.895416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.155664 (E_RNA) where: Base-Base interactions energy: -339.375 where: short stacking energy: -127.699 Base-Backbone interact. energy: 0.774 local terms energy: -130.554032 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -486.893870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.340680 (E_RNA) where: Base-Base interactions energy: -363.222 where: short stacking energy: -132.657 Base-Backbone interact. energy: 0.940 local terms energy: -125.058080 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.005 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: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -488.090879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.090879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601304 (E_RNA) where: Base-Base interactions energy: -359.738 where: short stacking energy: -136.949 Base-Backbone interact. energy: -0.345 local terms energy: -129.489791 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -437.905804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.905804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.245998 (E_RNA) where: Base-Base interactions energy: -318.418 where: short stacking energy: -115.672 Base-Backbone interact. energy: 0.912 local terms energy: -121.739954 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -432.606443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.606443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.584246 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.071 local terms energy: -119.812836 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 2.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -406.833352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.833352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.592693 (E_RNA) where: Base-Base interactions energy: -295.574 where: short stacking energy: -119.694 Base-Backbone interact. energy: 0.742 local terms energy: -122.117960 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -550.512584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765008 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.559 local terms energy: -153.673126 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -537.745550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911860 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.712 local terms energy: -142.558417 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -541.935107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.671337 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -146.575 Base-Backbone interact. energy: 0.116 local terms energy: -161.853147 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -520.711264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.711264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.979002 (E_RNA) where: Base-Base interactions energy: -383.380 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.299 local terms energy: -137.300653 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -464.378612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.378612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.751085 (E_RNA) where: Base-Base interactions energy: -333.809 where: short stacking energy: -125.667 Base-Backbone interact. energy: -0.066 local terms energy: -131.875638 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -480.147835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.147835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.385692 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -137.977 Base-Backbone interact. energy: -0.453 local terms energy: -125.752954 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -475.060268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.060268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659558 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -120.102 Base-Backbone interact. energy: 0.355 local terms energy: -135.456922 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -438.648918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.648918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.333501 (E_RNA) where: Base-Base interactions energy: -316.825 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.258 local terms energy: -123.250607 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 1.685 (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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -417.166992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.351325 (E_RNA) where: Base-Base interactions energy: -317.146 where: short stacking energy: -114.906 Base-Backbone interact. energy: 7.289 local terms energy: -110.494640 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -404.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.602653 (E_RNA) where: Base-Base interactions energy: -300.885 where: short stacking energy: -104.308 Base-Backbone interact. energy: -1.464 local terms energy: -107.253768 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -558.921284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.921284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.085828 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.339 local terms energy: -165.493922 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -538.326786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505673 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -143.334 Base-Backbone interact. energy: 0.000 local terms energy: -155.312638 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -45.047 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -534.069955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342905 (E_RNA) where: Base-Base interactions energy: -389.892 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.124 local terms energy: -144.725339 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -44.671 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.116462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.116462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607191 (E_RNA) where: Base-Base interactions energy: -383.515 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.198 local terms energy: -159.893849 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -493.622563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.622563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.935186 (E_RNA) where: Base-Base interactions energy: -360.071 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.888 local terms energy: -133.724495 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -460.380654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.380654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.189010 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -122.131 Base-Backbone interact. energy: -0.113 local terms energy: -141.069016 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.981215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.981215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.693170 (E_RNA) where: Base-Base interactions energy: -343.433 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.293 local terms energy: -142.967507 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -454.900067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.900067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.994794 (E_RNA) where: Base-Base interactions energy: -331.201 where: short stacking energy: -122.165 Base-Backbone interact. energy: -0.238 local terms energy: -124.555633 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -403.183821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.183821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.346728 (E_RNA) where: Base-Base interactions energy: -286.755 where: short stacking energy: -109.291 Base-Backbone interact. energy: -1.440 local terms energy: -120.787287 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -378.563028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.563028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892173 (E_RNA) where: Base-Base interactions energy: -284.945 where: short stacking energy: -103.002 Base-Backbone interact. energy: 2.419 local terms energy: -100.365880 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -558.335055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435835 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.635 local terms energy: -155.687083 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -550.024216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492968 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.652 local terms energy: -155.463457 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -532.272156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.272156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530930 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.206 local terms energy: -157.418198 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -46.306 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -505.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.262548 (E_RNA) where: Base-Base interactions energy: -373.165 where: short stacking energy: -137.119 Base-Backbone interact. energy: 2.382 local terms energy: -139.615925 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -522.077140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.077140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434510 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -150.512 Base-Backbone interact. energy: -0.353 local terms energy: -145.630438 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -42.957 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: 33 Temperature: 1.150000 Total energy: -482.945464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.945464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.198011 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.461 local terms energy: -142.603903 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -459.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253790 (E_RNA) where: Base-Base interactions energy: -325.391 where: short stacking energy: -121.545 Base-Backbone interact. energy: 2.215 local terms energy: -138.077789 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -491.496344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.496344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.283853 (E_RNA) where: Base-Base interactions energy: -352.988 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.046 local terms energy: -139.798232 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -405.923991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.669631 (E_RNA) where: Base-Base interactions energy: -297.641 where: short stacking energy: -112.534 Base-Backbone interact. energy: -1.412 local terms energy: -115.262391 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -393.138349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.138349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.859450 (E_RNA) where: Base-Base interactions energy: -290.232 where: short stacking energy: -106.416 Base-Backbone interact. energy: -0.277 local terms energy: -106.349999 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -557.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.035035 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -157.349 Base-Backbone interact. energy: 0.095 local terms energy: -152.721594 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -555.715042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.715042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187944 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.297 local terms energy: -153.422381 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -45.711 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: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -526.341432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.341432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.769768 (E_RNA) where: Base-Base interactions energy: -377.499 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.226 local terms energy: -149.727323 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -508.022662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.022662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.697534 (E_RNA) where: Base-Base interactions energy: -364.905 where: short stacking energy: -140.211 Base-Backbone interact. energy: -1.296 local terms energy: -142.496441 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.174 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: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -519.279519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.279519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981598 (E_RNA) where: Base-Base interactions energy: -362.008 where: short stacking energy: -133.173 Base-Backbone interact. energy: -0.974 local terms energy: -156.999831 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -43.859 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: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -469.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.094286 (E_RNA) where: Base-Base interactions energy: -332.821 where: short stacking energy: -125.346 Base-Backbone interact. energy: -0.710 local terms energy: -137.564102 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -516.753844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.753844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125508 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.503 local terms energy: -139.245270 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -41.803 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -454.598808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.598808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.425087 (E_RNA) where: Base-Base interactions energy: -332.645 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.008 local terms energy: -124.772647 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -405.448166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.448166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.821421 (E_RNA) where: Base-Base interactions energy: -287.908 where: short stacking energy: -107.557 Base-Backbone interact. energy: -0.348 local terms energy: -119.565549 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -386.833595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.833595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.252425 (E_RNA) where: Base-Base interactions energy: -293.986 where: short stacking energy: -103.155 Base-Backbone interact. energy: 1.282 local terms energy: -98.547764 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -546.376073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.376073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490329 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.989 local terms energy: -147.038086 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -536.375373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514360 (E_RNA) where: Base-Base interactions energy: -386.261 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.344 local terms energy: -149.910226 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -543.425256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813186 (E_RNA) where: Base-Base interactions energy: -388.407 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.100 local terms energy: -155.306698 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.324 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.584989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.584989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903668 (E_RNA) where: Base-Base interactions energy: -382.782 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.149 local terms energy: -152.973390 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -45.322 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -497.996128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.996128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.552447 (E_RNA) where: Base-Base interactions energy: -362.027 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.357 local terms energy: -140.007726 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -516.444094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.729282 (E_RNA) where: Base-Base interactions energy: -374.667 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.018 local terms energy: -142.044280 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -38.769 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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -474.549985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.549985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.226240 (E_RNA) where: Base-Base interactions energy: -354.648 where: short stacking energy: -137.130 Base-Backbone interact. energy: -0.371 local terms energy: -120.206439 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -445.572842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.572842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.801506 (E_RNA) where: Base-Base interactions energy: -320.204 where: short stacking energy: -122.937 Base-Backbone interact. energy: -0.653 local terms energy: -127.944636 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 3.229 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -396.958097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.958097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.929230 (E_RNA) where: Base-Base interactions energy: -300.119 where: short stacking energy: -106.134 Base-Backbone interact. energy: 0.962 local terms energy: -102.772388 where: bonds (distance) C4'-P energy: -9.451 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -403.891418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.891418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.193815 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.885 local terms energy: -111.436402 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -557.392117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569089 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.122 local terms energy: -156.529658 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -44.721 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -535.991369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.087084 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.153 local terms energy: -147.421132 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -42.784 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -549.181592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362144 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.021 local terms energy: -153.232929 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -44.978 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: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -537.789062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.789062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668333 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.413 local terms energy: -143.191272 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -532.011656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.011656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094748 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.043 local terms energy: -140.619041 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -43.187 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: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -499.712883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006815 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.273 local terms energy: -123.140425 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -10.979 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.206965 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.386 local terms energy: -138.295521 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -40.266 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -438.289787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.289787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.077864 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -117.868 Base-Backbone interact. energy: 1.349 local terms energy: -119.153716 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -422.349248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.349248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.041217 (E_RNA) where: Base-Base interactions energy: -305.162 where: short stacking energy: -119.606 Base-Backbone interact. energy: -1.096 local terms energy: -127.279690 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 10.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -378.999334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.999334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.097815 (E_RNA) where: Base-Base interactions energy: -270.818 where: short stacking energy: -94.859 Base-Backbone interact. energy: -0.528 local terms energy: -115.751378 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 8.098 (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: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -554.146304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490864 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.530 local terms energy: -154.166451 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -551.116517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.895573 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.330 local terms energy: -153.140490 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -43.900 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: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -550.065212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.065212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413050 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -153.543 Base-Backbone interact. energy: -0.019 local terms energy: -159.454984 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.938 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -539.407798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.438898 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.001 local terms energy: -150.099344 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -531.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.256024 (E_RNA) where: Base-Base interactions energy: -386.227 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.023 local terms energy: -145.005976 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -45.729 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: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -503.784200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.784200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.040508 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -137.632 Base-Backbone interact. energy: -0.613 local terms energy: -139.726843 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -489.569129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547380 (E_RNA) where: Base-Base interactions energy: -356.878 where: short stacking energy: -137.054 Base-Backbone interact. energy: -0.443 local terms energy: -133.226528 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -413.483761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.483761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.223156 (E_RNA) where: Base-Base interactions energy: -301.428 where: short stacking energy: -120.421 Base-Backbone interact. energy: -1.928 local terms energy: -123.867182 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 13.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -428.603890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.603890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.621174 (E_RNA) where: Base-Base interactions energy: -312.797 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.095 local terms energy: -119.728983 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -382.824287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.824287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976101 (E_RNA) where: Base-Base interactions energy: -277.310 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.763 local terms energy: -109.903012 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -550.742315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769834 (E_RNA) where: Base-Base interactions energy: -396.902 where: short stacking energy: -152.485 Base-Backbone interact. energy: 0.024 local terms energy: -153.892106 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -538.890039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.890039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511696 (E_RNA) where: Base-Base interactions energy: -385.953 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.606 local terms energy: -152.952712 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -44.472 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -546.065089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172119 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -150.692 Base-Backbone interact. energy: 0.881 local terms energy: -155.579496 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -547.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.897126 (E_RNA) where: Base-Base interactions energy: -396.441 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.160 local terms energy: -151.296712 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.179 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: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -529.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.010670 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.022 local terms energy: -138.028763 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -515.019783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950969 (E_RNA) where: Base-Base interactions energy: -380.339 where: short stacking energy: -144.414 Base-Backbone interact. energy: -0.006 local terms energy: -137.093511 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -484.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.101665 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -131.271 Base-Backbone interact. energy: -0.518 local terms energy: -134.619080 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -442.461371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.461371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.579465 (E_RNA) where: Base-Base interactions energy: -319.363 where: short stacking energy: -124.510 Base-Backbone interact. energy: -1.453 local terms energy: -127.763558 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -424.832279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.832279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.613969 (E_RNA) where: Base-Base interactions energy: -306.881 where: short stacking energy: -114.351 Base-Backbone interact. energy: -0.948 local terms energy: -120.784244 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -382.374019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.374019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.185604 (E_RNA) where: Base-Base interactions energy: -282.009 where: short stacking energy: -106.338 Base-Backbone interact. energy: 1.132 local terms energy: -104.309216 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -556.184088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256860 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.837 local terms energy: -161.306824 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -547.927921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.927921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086181 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.009 local terms energy: -152.536221 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -530.581532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.581532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910113 (E_RNA) where: Base-Base interactions energy: -391.670 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.216 local terms energy: -139.023875 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -530.688430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.920908 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -147.309 Base-Backbone interact. energy: -0.495 local terms energy: -146.275828 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -542.964645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195172 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.002 local terms energy: -148.260007 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -474.753440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.753440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.130887 (E_RNA) where: Base-Base interactions energy: -350.332 where: short stacking energy: -128.445 Base-Backbone interact. energy: 1.509 local terms energy: -126.308372 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.839862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.223483 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -143.945 Base-Backbone interact. energy: -0.015 local terms energy: -134.755182 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -435.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.068626 (E_RNA) where: Base-Base interactions energy: -319.922 where: short stacking energy: -122.878 Base-Backbone interact. energy: -0.030 local terms energy: -119.116952 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -402.351321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.351321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.376264 (E_RNA) where: Base-Base interactions energy: -297.000 where: short stacking energy: -104.116 Base-Backbone interact. energy: 1.715 local terms energy: -115.091597 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 8.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -392.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835021 (E_RNA) where: Base-Base interactions energy: -305.173 where: short stacking energy: -97.249 Base-Backbone interact. energy: 0.499 local terms energy: -92.160649 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -547.573374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.573374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667300 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.283 local terms energy: -155.409223 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -45.862 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: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -547.160967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383894 (E_RNA) where: Base-Base interactions energy: -386.016 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.531 local terms energy: -161.289960 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -563.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989601 (E_RNA) where: Base-Base interactions energy: -400.178 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.002 local terms energy: -163.809173 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -529.188238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.188238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312512 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.726 local terms energy: -152.571750 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.123 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: 40 Temperature: 1.100000 Total energy: -545.276621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480640 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.097 local terms energy: -157.124533 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -47.545 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -472.349969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.349969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815178 (E_RNA) where: Base-Base interactions energy: -342.276 where: short stacking energy: -119.875 Base-Backbone interact. energy: 0.199 local terms energy: -131.738926 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -514.234944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.234944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511356 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.018 local terms energy: -139.936078 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -452.246252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.246252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.527698 (E_RNA) where: Base-Base interactions energy: -332.916 where: short stacking energy: -119.582 Base-Backbone interact. energy: 0.647 local terms energy: -121.258696 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -399.704224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.704224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.951629 (E_RNA) where: Base-Base interactions energy: -291.302 where: short stacking energy: -105.018 Base-Backbone interact. energy: -0.748 local terms energy: -115.901772 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 8.247 (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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -355.814853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.814853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.696070 (E_RNA) where: Base-Base interactions energy: -269.630 where: short stacking energy: -97.893 Base-Backbone interact. energy: 1.157 local terms energy: -94.223036 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 6.881 (S_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: 41 Temperature: 0.900000 Total energy: -557.680203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.680203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937574 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.011 local terms energy: -153.067867 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -557.996194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169350 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.042 local terms energy: -150.677718 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -546.730574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972470 (E_RNA) where: Base-Base interactions energy: -387.023 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.435 local terms energy: -160.462864 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -528.723470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.198538 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -151.388 Base-Backbone interact. energy: -0.013 local terms energy: -137.501127 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -49.010 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: 41 Temperature: 1.100000 Total energy: -539.042469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.042469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577783 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.002 local terms energy: -153.599892 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -523.389171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.389171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.851261 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.592 local terms energy: -154.413465 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -480.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.538029 (E_RNA) where: Base-Base interactions energy: -355.050 where: short stacking energy: -124.764 Base-Backbone interact. energy: 0.206 local terms energy: -126.694117 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -445.335460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.335460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.441318 (E_RNA) where: Base-Base interactions energy: -319.225 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.526 local terms energy: -127.691082 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.853 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -389.095200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.095200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435968 (E_RNA) where: Base-Base interactions energy: -272.032 where: short stacking energy: -106.526 Base-Backbone interact. energy: -1.161 local terms energy: -124.854237 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -359.019784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.019784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.885352 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -98.702 Base-Backbone interact. energy: 2.126 local terms energy: -110.428838 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -560.704654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.704654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.222589 (E_RNA) where: Base-Base interactions energy: -400.143 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.140 local terms energy: -160.939054 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -554.394262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.764921 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.094 local terms energy: -159.943256 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -534.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455952 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.588 local terms energy: -152.704209 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -530.261700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499208 (E_RNA) where: Base-Base interactions energy: -396.484 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.031 local terms energy: -133.984797 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -547.429205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.429205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694970 (E_RNA) where: Base-Base interactions energy: -394.150 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.009 local terms energy: -153.535744 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -518.980802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.130462 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.002 local terms energy: -149.942712 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -471.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.106960 (E_RNA) where: Base-Base interactions energy: -356.704 where: short stacking energy: -123.743 Base-Backbone interact. energy: 2.925 local terms energy: -118.328395 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.286 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -437.662690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.662690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.363253 (E_RNA) where: Base-Base interactions energy: -308.758 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.257 local terms energy: -130.347772 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -387.226890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.226890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.366779 (E_RNA) where: Base-Base interactions energy: -289.603 where: short stacking energy: -97.831 Base-Backbone interact. energy: 0.624 local terms energy: -100.852231 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -26.060 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -398.857431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.857431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.789110 (E_RNA) where: Base-Base interactions energy: -290.011 where: short stacking energy: -114.222 Base-Backbone interact. energy: 2.198 local terms energy: -122.975329 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -566.865107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128945 (E_RNA) where: Base-Base interactions energy: -402.994 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.006 local terms energy: -164.128718 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -550.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988538 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.224 local terms energy: -159.384185 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.628 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -545.511566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.511566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624298 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.032 local terms energy: -150.067773 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.176 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -545.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935855 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.001 local terms energy: -148.931881 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -526.413424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443090 (E_RNA) where: Base-Base interactions energy: -378.718 where: short stacking energy: -148.412 Base-Backbone interact. energy: -0.641 local terms energy: -147.084156 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -519.693790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.693790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.904260 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -145.270 Base-Backbone interact. energy: -0.008 local terms energy: -138.314892 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -476.050049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.050049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.176746 (E_RNA) where: Base-Base interactions energy: -342.854 where: short stacking energy: -123.662 Base-Backbone interact. energy: 2.379 local terms energy: -137.702058 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -456.624725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.624725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.248492 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -129.232 Base-Backbone interact. energy: -0.251 local terms energy: -117.271899 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -380.996650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.996650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.013750 (E_RNA) where: Base-Base interactions energy: -287.474 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.246 local terms energy: -104.632043 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 11.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -384.975022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.975022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252028 (E_RNA) where: Base-Base interactions energy: -286.823 where: short stacking energy: -112.476 Base-Backbone interact. energy: 6.049 local terms energy: -116.022826 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -558.551600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.551600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.825685 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.689 local terms energy: -164.250448 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -46.135 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: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -562.816772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.816772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968904 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.594 local terms energy: -158.949301 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -553.884965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205755 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.522 local terms energy: -151.481686 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -553.676311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724243 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.015 local terms energy: -157.680632 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -530.456553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.456553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099159 (E_RNA) where: Base-Base interactions energy: -378.893 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.006 local terms energy: -152.200539 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -516.229654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873279 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.067 local terms energy: -146.752738 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -465.952068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.952068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.041126 (E_RNA) where: Base-Base interactions energy: -346.922 where: short stacking energy: -129.233 Base-Backbone interact. energy: 1.119 local terms energy: -124.237517 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -458.583455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.583455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.437059 (E_RNA) where: Base-Base interactions energy: -335.990 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.138 local terms energy: -123.436923 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -400.367161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.367161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.605315 (E_RNA) where: Base-Base interactions energy: -290.168 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.472 local terms energy: -120.965084 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -377.567990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868757 (E_RNA) where: Base-Base interactions energy: -276.267 where: short stacking energy: -99.004 Base-Backbone interact. energy: 0.235 local terms energy: -109.836475 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 8.301 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -546.279872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423824 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -157.450 Base-Backbone interact. energy: 0.267 local terms energy: -153.008066 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -566.344311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545972 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.412 local terms energy: -160.837952 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.709926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.709926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994755 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.100 local terms energy: -150.629355 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -48.710 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.940169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286785 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.168 local terms energy: -145.857050 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -534.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184884 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.050 local terms energy: -150.507455 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -525.426778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.426778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.000465 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.046 local terms energy: -139.798677 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.572 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: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -481.722565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.722565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.086942 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -121.970 Base-Backbone interact. energy: 2.095 local terms energy: -136.885704 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -457.597646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.597646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.581038 (E_RNA) where: Base-Base interactions energy: -337.400 where: short stacking energy: -126.159 Base-Backbone interact. energy: 0.560 local terms energy: -126.741178 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -400.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.654449 (E_RNA) where: Base-Base interactions energy: -290.523 where: short stacking energy: -118.319 Base-Backbone interact. energy: -0.875 local terms energy: -117.255953 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -372.619452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.618586 (E_RNA) where: Base-Base interactions energy: -273.557 where: short stacking energy: -98.140 Base-Backbone interact. energy: 0.269 local terms energy: -101.331375 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -563.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.215151 (E_RNA) where: Base-Base interactions energy: -411.934 where: short stacking energy: -160.772 Base-Backbone interact. energy: -0.589 local terms energy: -150.692130 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -550.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.321702 (E_RNA) where: Base-Base interactions energy: -389.918 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.322 local terms energy: -160.082612 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -550.572945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937347 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.001 local terms energy: -158.277126 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -538.125136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.671606 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.307 local terms energy: -142.097520 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -45.902 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -531.765959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.765959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958649 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.001 local terms energy: -139.815799 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -44.737 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -537.233310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.543312 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.091 local terms energy: -159.380855 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -45.212 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: 46 Temperature: 1.200000 Total energy: -448.700025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.700025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.607627 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -121.799 Base-Backbone interact. energy: -1.684 local terms energy: -128.302322 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -450.764500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363361 (E_RNA) where: Base-Base interactions energy: -326.558 where: short stacking energy: -115.034 Base-Backbone interact. energy: 1.303 local terms energy: -128.107435 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -409.915899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.915899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.297090 (E_RNA) where: Base-Base interactions energy: -311.360 where: short stacking energy: -113.069 Base-Backbone interact. energy: -0.431 local terms energy: -100.505540 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -406.712335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.712335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.642489 (E_RNA) where: Base-Base interactions energy: -295.693 where: short stacking energy: -116.503 Base-Backbone interact. energy: 2.262 local terms energy: -120.211196 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -560.485016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783421 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.033 local terms energy: -165.406031 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -49.447 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -552.601424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.632611 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.428 local terms energy: -155.974361 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -532.545188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919618 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.304 local terms energy: -152.838244 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -538.510404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.510404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695617 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.189 local terms energy: -158.160675 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -45.610 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: 47 Temperature: 1.100000 Total energy: -528.297005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741699 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -142.744 Base-Backbone interact. energy: 0.361 local terms energy: -152.407173 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -522.555311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.555311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.216788 (E_RNA) where: Base-Base interactions energy: -391.410 where: short stacking energy: -149.377 Base-Backbone interact. energy: 0.089 local terms energy: -131.896027 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -44.568 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: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -458.231993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.231993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.177937 (E_RNA) where: Base-Base interactions energy: -326.370 where: short stacking energy: -125.013 Base-Backbone interact. energy: -0.028 local terms energy: -133.780555 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -423.416970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.416970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.739793 (E_RNA) where: Base-Base interactions energy: -316.062 where: short stacking energy: -108.922 Base-Backbone interact. energy: 1.478 local terms energy: -110.155816 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -385.401393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.072929 (E_RNA) where: Base-Base interactions energy: -278.111 where: short stacking energy: -101.799 Base-Backbone interact. energy: -0.655 local terms energy: -109.307773 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -390.280834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140228 (E_RNA) where: Base-Base interactions energy: -279.693 where: short stacking energy: -108.248 Base-Backbone interact. energy: -1.208 local terms energy: -119.239288 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -562.748473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.748473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868394 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.011 local terms energy: -159.246033 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -558.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938112 (E_RNA) where: Base-Base interactions energy: -402.795 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.296 local terms energy: -155.846401 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -533.055215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.407997 (E_RNA) where: Base-Base interactions energy: -386.458 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.488 local terms energy: -146.462457 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -544.655354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.655354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855226 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.208 local terms energy: -153.656199 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -43.561 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: 48 Temperature: 1.100000 Total energy: -537.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.658715 (E_RNA) where: Base-Base interactions energy: -386.247 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.718 local terms energy: -150.693711 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -537.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.880420 (E_RNA) where: Base-Base interactions energy: -385.362 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.046 local terms energy: -152.473258 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -440.871256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.871256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.079596 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -115.801 Base-Backbone interact. energy: 0.209 local terms energy: -122.488445 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 2.208 (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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -456.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.102336 (E_RNA) where: Base-Base interactions energy: -330.130 where: short stacking energy: -111.403 Base-Backbone interact. energy: 0.649 local terms energy: -127.621754 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -399.523254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.584841 (E_RNA) where: Base-Base interactions energy: -290.803 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.361 local terms energy: -113.421554 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -362.141350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.141350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900831 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -101.785 Base-Backbone interact. energy: -0.678 local terms energy: -88.634631 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -562.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.600893 (E_RNA) where: Base-Base interactions energy: -406.954 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.085 local terms energy: -156.927875 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -559.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803907 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.607 local terms energy: -156.438245 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -46.722 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: 49 Temperature: 1.000000 Total energy: -531.010937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.010937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.203274 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.832 local terms energy: -148.002457 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -548.686888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080433 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.007 local terms energy: -152.790485 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -545.965627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159949 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.007 local terms energy: -151.989544 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -523.547338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.547338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.047817 (E_RNA) where: Base-Base interactions energy: -384.603 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.007 local terms energy: -139.437601 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -449.687374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.910750 (E_RNA) where: Base-Base interactions energy: -322.802 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.457 local terms energy: -130.565771 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -480.611494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295881 (E_RNA) where: Base-Base interactions energy: -347.087 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.847 local terms energy: -135.362450 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -400.374986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.407274 (E_RNA) where: Base-Base interactions energy: -293.315 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.741 local terms energy: -116.495475 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -30.138 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -356.206788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.153135 (E_RNA) where: Base-Base interactions energy: -247.565 where: short stacking energy: -89.126 Base-Backbone interact. energy: -1.708 local terms energy: -114.880274 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -562.400396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550413 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.010 local terms energy: -164.792651 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -47.454 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -553.909993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.193370 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.493 local terms energy: -154.873536 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -537.738887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.350256 (E_RNA) where: Base-Base interactions energy: -386.791 where: short stacking energy: -147.849 Base-Backbone interact. energy: -1.128 local terms energy: -150.431545 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -45.287 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -537.543040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.822994 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -148.414 Base-Backbone interact. energy: -0.106 local terms energy: -151.966974 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -534.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159818 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.005 local terms energy: -139.973920 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -532.350618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.350618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819559 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.004 local terms energy: -143.903025 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -39.149 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -480.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108299 (E_RNA) where: Base-Base interactions energy: -352.744 where: short stacking energy: -139.184 Base-Backbone interact. energy: 0.646 local terms energy: -130.010782 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -430.200350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.922900 (E_RNA) where: Base-Base interactions energy: -321.575 where: short stacking energy: -115.508 Base-Backbone interact. energy: 0.206 local terms energy: -110.553944 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -392.952892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.952892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.706462 (E_RNA) where: Base-Base interactions energy: -296.716 where: short stacking energy: -111.019 Base-Backbone interact. energy: 0.045 local terms energy: -103.035535 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 6.754 (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: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -371.427434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.427434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.671468 (E_RNA) where: Base-Base interactions energy: -270.157 where: short stacking energy: -99.613 Base-Backbone interact. energy: 0.545 local terms energy: -107.059305 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -563.253739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.253739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.429038 (E_RNA) where: Base-Base interactions energy: -392.937 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.282 local terms energy: -170.210378 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.860 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -556.970562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.970562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233453 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.437 local terms energy: -157.101438 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -547.954824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976086 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.179 local terms energy: -147.678417 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -47.368 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -538.822651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.822651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.094036 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -147.172 Base-Backbone interact. energy: -0.002 local terms energy: -146.498740 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -45.042 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -537.953804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.953804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469489 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.005 local terms energy: -152.543538 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -531.159221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.159221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.674671 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -142.341 Base-Backbone interact. energy: -0.812 local terms energy: -145.871016 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -43.989 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -476.432492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.432492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493237 (E_RNA) where: Base-Base interactions energy: -346.006 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.261 local terms energy: -132.226306 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -419.139510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.139510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.404891 (E_RNA) where: Base-Base interactions energy: -314.168 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.352 local terms energy: -105.884350 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 1.265 (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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -419.987420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.987420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.436971 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -106.035 Base-Backbone interact. energy: 1.752 local terms energy: -121.636964 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -389.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952228 (E_RNA) where: Base-Base interactions energy: -283.701 where: short stacking energy: -104.661 Base-Backbone interact. energy: -0.718 local terms energy: -109.533491 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -557.267444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379110 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.528 local terms energy: -151.611715 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -561.893840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926170 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.576 local terms energy: -153.637588 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.306122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606298 (E_RNA) where: Base-Base interactions energy: -392.231 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.252 local terms energy: -160.123792 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -49.219 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: 52 Temperature: 1.050000 Total energy: -542.716750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.331469 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.337 local terms energy: -159.350173 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -45.646 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -545.630497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.630497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.219540 (E_RNA) where: Base-Base interactions energy: -384.146 where: short stacking energy: -152.666 Base-Backbone interact. energy: -0.344 local terms energy: -161.729534 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.045 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -539.147575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.147575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755275 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.149 local terms energy: -161.394198 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -478.901950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.901950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445311 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.201 local terms energy: -123.382753 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -40.745 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -427.503413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.503413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071242 (E_RNA) where: Base-Base interactions energy: -320.825 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.662 local terms energy: -110.584210 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -380.057403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.057403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.491644 (E_RNA) where: Base-Base interactions energy: -285.297 where: short stacking energy: -102.309 Base-Backbone interact. energy: -0.312 local terms energy: -98.882281 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -435.974923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.974923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.846824 (E_RNA) where: Base-Base interactions energy: -323.113 where: short stacking energy: -111.884 Base-Backbone interact. energy: 5.364 local terms energy: -121.097274 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -551.670044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.670044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.804550 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -148.200 Base-Backbone interact. energy: 0.106 local terms energy: -159.577978 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -42.486 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -564.880366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.954907 (E_RNA) where: Base-Base interactions energy: -404.039 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -160.915211 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.141 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -557.153137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.153137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.292444 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -156.786 Base-Backbone interact. energy: 0.300 local terms energy: -156.115820 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -49.463 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: 53 Temperature: 1.050000 Total energy: -541.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808593 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.001 local terms energy: -144.991236 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -534.797027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.996443 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.002 local terms energy: -151.433919 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -42.382 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: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -521.487551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.487551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542968 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.040 local terms energy: -142.873057 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.048 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -499.601626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.601626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358481 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -140.956 Base-Backbone interact. energy: 2.348 local terms energy: -144.102867 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -435.645066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.645066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.511252 (E_RNA) where: Base-Base interactions energy: -317.339 where: short stacking energy: -123.618 Base-Backbone interact. energy: -0.677 local terms energy: -119.496085 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -395.412148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.412148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582196 (E_RNA) where: Base-Base interactions energy: -290.595 where: short stacking energy: -107.406 Base-Backbone interact. energy: -1.013 local terms energy: -106.974306 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -436.864588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.864588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.850222 (E_RNA) where: Base-Base interactions energy: -312.913 where: short stacking energy: -116.201 Base-Backbone interact. energy: -1.326 local terms energy: -123.610849 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -33.085 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: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -558.973460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178761 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.013 local terms energy: -157.678499 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -543.115220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.115220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498326 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -151.938 Base-Backbone interact. energy: 0.544 local terms energy: -154.027753 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.100 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -555.555478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718201 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.008 local terms energy: -150.647123 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -540.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594011 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.589 local terms energy: -152.691534 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -542.050373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646391 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -152.324 Base-Backbone interact. energy: 0.998 local terms energy: -152.878594 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -48.679 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: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -517.208375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409676 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.012 local terms energy: -136.433417 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -450.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349143 (E_RNA) where: Base-Base interactions energy: -323.513 where: short stacking energy: -124.362 Base-Backbone interact. energy: -0.234 local terms energy: -129.601772 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 2.765 (S_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: 54 Temperature: 1.250000 Total energy: -469.708837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.708837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.958833 (E_RNA) where: Base-Base interactions energy: -334.856 where: short stacking energy: -118.723 Base-Backbone interact. energy: 1.049 local terms energy: -137.152470 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -445.290592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.290592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.162489 (E_RNA) where: Base-Base interactions energy: -316.941 where: short stacking energy: -116.744 Base-Backbone interact. energy: -1.071 local terms energy: -129.150004 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -33.170 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: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -362.972310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.972310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.035540 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -94.476 Base-Backbone interact. energy: 0.017 local terms energy: -98.654685 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -564.828923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.828923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087518 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.042 local terms energy: -165.988214 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.159 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: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -558.530579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.942901 (E_RNA) where: Base-Base interactions energy: -393.977 where: short stacking energy: -156.107 Base-Backbone interact. energy: 0.343 local terms energy: -165.308830 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -46.993 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -532.803433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049374 (E_RNA) where: Base-Base interactions energy: -385.454 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.369 local terms energy: -147.226243 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -551.258870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.718460 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.004 local terms energy: -155.427486 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -47.113 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -538.434340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.574128 (E_RNA) where: Base-Base interactions energy: -389.116 where: short stacking energy: -152.161 Base-Backbone interact. energy: 0.057 local terms energy: -149.514949 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -519.909984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.909984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.171425 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.001 local terms energy: -141.892736 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.838 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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -450.362678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.362678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052675 (E_RNA) where: Base-Base interactions energy: -330.555 where: short stacking energy: -129.013 Base-Backbone interact. energy: 2.006 local terms energy: -126.503356 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -466.086648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.086648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194156 (E_RNA) where: Base-Base interactions energy: -337.618 where: short stacking energy: -128.986 Base-Backbone interact. energy: -0.048 local terms energy: -130.528135 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -421.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.092759 (E_RNA) where: Base-Base interactions energy: -302.625 where: short stacking energy: -113.555 Base-Backbone interact. energy: 1.008 local terms energy: -122.475945 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -381.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.686670 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -95.266 Base-Backbone interact. energy: 1.297 local terms energy: -96.051046 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -566.595229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.965294 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.043 local terms energy: -163.735231 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.945 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: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -557.414348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.414348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683308 (E_RNA) where: Base-Base interactions energy: -401.444 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.048 local terms energy: -156.192082 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -555.743904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.033108 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.490 local terms energy: -157.190858 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -530.767401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.767401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.919269 (E_RNA) where: Base-Base interactions energy: -385.753 where: short stacking energy: -144.611 Base-Backbone interact. energy: -0.536 local terms energy: -144.630309 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -41.972 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -527.010781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.010781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513268 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -145.837 Base-Backbone interact. energy: 1.859 local terms energy: -141.255537 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -44.964 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -528.949789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.949789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.017137 (E_RNA) where: Base-Base interactions energy: -378.532 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.010 local terms energy: -150.474591 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.761 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -477.670480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.670480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.251834 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -134.265 Base-Backbone interact. energy: 0.081 local terms energy: -130.140622 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -36.852 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -434.355617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.355617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.888878 (E_RNA) where: Base-Base interactions energy: -324.449 where: short stacking energy: -128.746 Base-Backbone interact. energy: 0.214 local terms energy: -113.654172 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -368.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.992738 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -87.926 Base-Backbone interact. energy: 3.585 local terms energy: -109.013765 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -434.942682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.942682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.831889 (E_RNA) where: Base-Base interactions energy: -318.855 where: short stacking energy: -124.726 Base-Backbone interact. energy: -0.468 local terms energy: -118.508921 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -565.443850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773868 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.593 local terms energy: -165.415261 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -562.432710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516543 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.241 local terms energy: -160.752627 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -553.402845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560204 (E_RNA) where: Base-Base interactions energy: -404.687 where: short stacking energy: -156.407 Base-Backbone interact. energy: -0.007 local terms energy: -148.866290 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.572 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: 57 Temperature: 1.050000 Total energy: -539.402076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.500783 (E_RNA) where: Base-Base interactions energy: -384.895 where: short stacking energy: -147.278 Base-Backbone interact. energy: -0.015 local terms energy: -155.946731 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -518.600406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.847927 (E_RNA) where: Base-Base interactions energy: -372.130 where: short stacking energy: -135.288 Base-Backbone interact. energy: -0.378 local terms energy: -146.339849 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -40.234 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: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.448325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.448325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082603 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.036 local terms energy: -147.827154 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -42.008 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -471.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.294435 (E_RNA) where: Base-Base interactions energy: -348.839 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.923 local terms energy: -122.532358 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -376.840334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.840334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.809212 (E_RNA) where: Base-Base interactions energy: -269.209 where: short stacking energy: -93.200 Base-Backbone interact. energy: 0.721 local terms energy: -115.321361 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -416.106778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.106778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.788738 (E_RNA) where: Base-Base interactions energy: -312.983 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.266 local terms energy: -106.539331 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -394.400242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.400242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.582284 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -110.750 Base-Backbone interact. energy: -0.905 local terms energy: -111.687075 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 7.182 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -561.814063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.814063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876046 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.000 local terms energy: -162.376549 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -556.202907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.202907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383778 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.085 local terms energy: -157.359812 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.333 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.665426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737388 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.011 local terms energy: -153.631370 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -541.139551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.377876 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.019 local terms energy: -150.899542 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -543.976532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.284563 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -151.441 Base-Backbone interact. energy: 0.085 local terms energy: -153.993679 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -522.484072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.484072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.580930 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -141.527 Base-Backbone interact. energy: -0.614 local terms energy: -147.572541 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -438.593632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.593632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.442603 (E_RNA) where: Base-Base interactions energy: -319.403 where: short stacking energy: -114.798 Base-Backbone interact. energy: -1.041 local terms energy: -118.998565 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -366.982638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013745 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -89.361 Base-Backbone interact. energy: 1.459 local terms energy: -107.193358 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -443.921199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.921199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.617027 (E_RNA) where: Base-Base interactions energy: -322.422 where: short stacking energy: -119.099 Base-Backbone interact. energy: 1.660 local terms energy: -128.855243 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -441.410969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.410969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.820326 (E_RNA) where: Base-Base interactions energy: -314.495 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.763 local terms energy: -129.562723 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -570.990213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.043018 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -161.387 Base-Backbone interact. energy: -0.010 local terms energy: -163.149295 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -571.478554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886910 (E_RNA) where: Base-Base interactions energy: -402.281 where: short stacking energy: -159.059 Base-Backbone interact. energy: -0.001 local terms energy: -169.605280 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.781448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.069316 (E_RNA) where: Base-Base interactions energy: -395.411 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.245 local terms energy: -161.412845 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -539.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337916 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.038 local terms energy: -150.922278 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -541.133458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.133458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409301 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.087 local terms energy: -153.172700 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -44.829 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: 59 Temperature: 1.150000 Total energy: -508.398005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.484803 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.042 local terms energy: -137.718532 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -456.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.749054 (E_RNA) where: Base-Base interactions energy: -327.398 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.640 local terms energy: -131.710714 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -461.356139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.356139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.251360 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -117.819 Base-Backbone interact. energy: -0.238 local terms energy: -127.340552 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -381.340335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.915113 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -102.602 Base-Backbone interact. energy: -0.745 local terms energy: -96.376214 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -422.621476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.621476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.039170 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.987 local terms energy: -120.792097 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -564.793419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.793419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040112 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.002 local terms energy: -154.909312 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -554.927607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235920 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.949683 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -537.351020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515576 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.584 local terms energy: -146.669923 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -545.815455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965147 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.002 local terms energy: -153.527807 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -43.500 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -518.119878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.534210 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -150.172 Base-Backbone interact. energy: -0.415 local terms energy: -133.865680 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.149029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.149029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527397 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.640 local terms energy: -153.651074 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.847 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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -459.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964576 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -123.206 Base-Backbone interact. energy: 0.907 local terms energy: -125.779215 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -453.717675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.717675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.005791 (E_RNA) where: Base-Base interactions energy: -325.194 where: short stacking energy: -117.688 Base-Backbone interact. energy: 0.760 local terms energy: -129.572527 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.459 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -437.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.086107 (E_RNA) where: Base-Base interactions energy: -329.670 where: short stacking energy: -119.733 Base-Backbone interact. energy: 0.511 local terms energy: -114.927154 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -29.155 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -357.427952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.427952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366633 (E_RNA) where: Base-Base interactions energy: -268.982 where: short stacking energy: -88.523 Base-Backbone interact. energy: 1.023 local terms energy: -97.408022 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 7.939 (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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -577.073155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182292 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.005 local terms energy: -162.303210 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -557.844440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115412 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.704 local terms energy: -162.097444 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -46.722 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -536.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002337 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.211 local terms energy: -144.852422 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -525.536622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690696 (E_RNA) where: Base-Base interactions energy: -377.806 where: short stacking energy: -146.050 Base-Backbone interact. energy: -1.167 local terms energy: -147.390241 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -539.853640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.853640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.237719 (E_RNA) where: Base-Base interactions energy: -392.077 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.180 local terms energy: -147.980719 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -524.754814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.754814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101495 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.127 local terms energy: -134.360635 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -43.833 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -466.387880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.387880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528061 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -126.842 Base-Backbone interact. energy: 4.914 local terms energy: -130.923783 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -456.613729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.771749 (E_RNA) where: Base-Base interactions energy: -341.838 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.139 local terms energy: -115.795190 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -440.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.397100 (E_RNA) where: Base-Base interactions energy: -321.078 where: short stacking energy: -111.960 Base-Backbone interact. energy: 1.687 local terms energy: -127.005671 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -362.142517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.142517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.064926 (E_RNA) where: Base-Base interactions energy: -254.869 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.648 local terms energy: -111.547671 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -585.287471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.287471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379469 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.291 local terms energy: -173.001365 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -565.826563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.826563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986427 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.109 local terms energy: -154.003105 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -547.144284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.144284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269598 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.003 local terms energy: -160.633709 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -43.574 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: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -524.490701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.490701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.660690 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.426 local terms energy: -144.027484 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -551.853396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.068840 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.036 local terms energy: -153.925571 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.947 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -549.331102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.331102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685247 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.335 local terms energy: -161.477771 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -480.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.526193 (E_RNA) where: Base-Base interactions energy: -344.105 where: short stacking energy: -120.018 Base-Backbone interact. energy: 0.924 local terms energy: -137.345177 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -35.168 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -465.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.666967 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -120.802 Base-Backbone interact. energy: 0.547 local terms energy: -133.454820 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -458.475404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.475404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.534578 (E_RNA) where: Base-Base interactions energy: -343.040 where: short stacking energy: -120.484 Base-Backbone interact. energy: 1.691 local terms energy: -118.186162 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -355.457897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.457897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.781645 (E_RNA) where: Base-Base interactions energy: -261.746 where: short stacking energy: -97.587 Base-Backbone interact. energy: 0.068 local terms energy: -98.103011 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -566.152468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.152468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.440535 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.320 local terms energy: -164.258108 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.221649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.221649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516344 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.013 local terms energy: -160.445666 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -550.491120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723264 (E_RNA) where: Base-Base interactions energy: -395.204 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.001 local terms energy: -155.518192 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -546.699619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.699619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.972604 (E_RNA) where: Base-Base interactions energy: -390.548 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.292 local terms energy: -156.132511 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.812 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: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -520.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971983 (E_RNA) where: Base-Base interactions energy: -384.621 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.674 local terms energy: -135.894588 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.530543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.530543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856203 (E_RNA) where: Base-Base interactions energy: -389.921 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.576 local terms energy: -151.359309 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -491.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.280091 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -127.192 Base-Backbone interact. energy: 0.185 local terms energy: -143.857642 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -36.851 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -448.620319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.620319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.523441 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.608 local terms energy: -127.713261 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -462.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806324 (E_RNA) where: Base-Base interactions energy: -338.905 where: short stacking energy: -123.919 Base-Backbone interact. energy: 1.909 local terms energy: -125.809766 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -30.504 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: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -385.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047238 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -104.523 Base-Backbone interact. energy: 3.538 local terms energy: -107.496077 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 5.767 (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: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -574.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.686792 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.035 local terms energy: -166.920617 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -568.741127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938000 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.001 local terms energy: -163.989678 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -547.956248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.956248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599963 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.161 local terms energy: -156.450518 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.389 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -546.481604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610331 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.864 local terms energy: -146.919508 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -46.613 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -535.668924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.668924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109264 (E_RNA) where: Base-Base interactions energy: -386.852 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.215 local terms energy: -149.042558 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -509.061881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.061881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299926 (E_RNA) where: Base-Base interactions energy: -363.673 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.267 local terms energy: -145.360068 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -43.625 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: 64 Temperature: 1.200000 Total energy: -481.816807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.969053 (E_RNA) where: Base-Base interactions energy: -357.548 where: short stacking energy: -127.809 Base-Backbone interact. energy: 0.358 local terms energy: -124.779359 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -30.652 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -477.506527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223689 (E_RNA) where: Base-Base interactions energy: -352.724 where: short stacking energy: -130.726 Base-Backbone interact. energy: 1.275 local terms energy: -126.774840 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -459.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620249 (E_RNA) where: Base-Base interactions energy: -337.918 where: short stacking energy: -123.766 Base-Backbone interact. energy: -1.151 local terms energy: -123.550904 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -371.380837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.380837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.649346 (E_RNA) where: Base-Base interactions energy: -285.870 where: short stacking energy: -107.480 Base-Backbone interact. energy: 2.497 local terms energy: -91.276432 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 3.269 (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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -564.881095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.881107 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.242 local terms energy: -161.325041 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -568.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472283 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -159.196 Base-Backbone interact. energy: -0.000 local terms energy: -164.338638 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -547.859469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127368 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.160 local terms energy: -157.741036 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -546.257424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.257424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292639 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.003 local terms energy: -152.828797 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -43.186 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -534.862047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.862047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.386028 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -160.070 Base-Backbone interact. energy: 0.199 local terms energy: -152.016063 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -507.478801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.478801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.211984 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -144.054 Base-Backbone interact. energy: 1.106 local terms energy: -133.122422 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -484.426261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.426261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864516 (E_RNA) where: Base-Base interactions energy: -353.159 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.848 local terms energy: -130.856963 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -34.242 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: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -478.631683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309811 (E_RNA) where: Base-Base interactions energy: -348.046 where: short stacking energy: -134.609 Base-Backbone interact. energy: 1.973 local terms energy: -133.236877 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.796 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: 65 Temperature: 1.300000 Total energy: -457.789302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.789302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.008948 (E_RNA) where: Base-Base interactions energy: -338.412 where: short stacking energy: -130.759 Base-Backbone interact. energy: -1.050 local terms energy: -120.547254 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -370.591908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.591908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.438122 (E_RNA) where: Base-Base interactions energy: -279.819 where: short stacking energy: -96.196 Base-Backbone interact. energy: 5.492 local terms energy: -99.111244 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -563.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085912 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.240 local terms energy: -157.409121 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.931 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -567.251152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.251152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.528030 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.002 local terms energy: -168.405541 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.316 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -550.522702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777215 (E_RNA) where: Base-Base interactions energy: -388.738 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.001 local terms energy: -162.038824 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -537.735746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.735746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.288091 (E_RNA) where: Base-Base interactions energy: -389.938 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.005 local terms energy: -148.345398 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -542.745282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.745282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.953953 (E_RNA) where: Base-Base interactions energy: -387.618 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.004 local terms energy: -155.331891 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -46.259 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -514.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.420002 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.640 local terms energy: -139.487510 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -490.395329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.771879 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.704 local terms energy: -138.015606 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -472.477227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.214833 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.160 local terms energy: -127.595187 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -455.319999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.338626 (E_RNA) where: Base-Base interactions energy: -326.194 where: short stacking energy: -120.493 Base-Backbone interact. energy: 4.062 local terms energy: -135.206594 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -359.727533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.348680 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -94.344 Base-Backbone interact. energy: 0.164 local terms energy: -100.840557 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -563.436818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.436818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488774 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.003 local terms energy: -156.304865 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -43.403 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -571.246298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754147 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.212 local terms energy: -163.423531 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -549.097716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237411 (E_RNA) where: Base-Base interactions energy: -400.917 where: short stacking energy: -156.984 Base-Backbone interact. energy: -0.001 local terms energy: -148.319720 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.954 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -547.374037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629021 (E_RNA) where: Base-Base interactions energy: -404.743 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.007 local terms energy: -142.879375 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -515.890207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.890207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765127 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.010 local terms energy: -132.172748 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.875 (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: 67 Temperature: 1.150000 Total energy: -503.556253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.556253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605743 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -131.746 Base-Backbone interact. energy: -0.637 local terms energy: -137.474133 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.443 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: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -471.315919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.315919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.526654 (E_RNA) where: Base-Base interactions energy: -337.472 where: short stacking energy: -127.968 Base-Backbone interact. energy: 1.747 local terms energy: -137.800971 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -451.610450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.610450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.955727 (E_RNA) where: Base-Base interactions energy: -328.481 where: short stacking energy: -110.256 Base-Backbone interact. energy: 2.173 local terms energy: -125.647717 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -25.777 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -461.826616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.826616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.782935 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -126.647 Base-Backbone interact. energy: -1.203 local terms energy: -118.437661 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -342.012243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.012243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457282 (E_RNA) where: Base-Base interactions energy: -245.633 where: short stacking energy: -87.111 Base-Backbone interact. energy: 1.222 local terms energy: -102.045732 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 4.445 (S_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: 68 Temperature: 0.900000 Total energy: -569.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272994 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.003 local terms energy: -167.783423 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.617 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -561.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759288 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.032 local terms energy: -154.955983 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -554.964798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.964798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102712 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.004 local terms energy: -159.091353 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.051 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: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -542.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905956 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.044 local terms energy: -150.669884 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -46.877 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -528.892096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.180478 (E_RNA) where: Base-Base interactions energy: -388.560 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.012 local terms energy: -140.608299 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -49.026 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: 68 Temperature: 1.150000 Total energy: -509.038074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.038074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.536064 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -144.033 Base-Backbone interact. energy: -1.121 local terms energy: -128.826262 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.367 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -473.817668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.817668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.765676 (E_RNA) where: Base-Base interactions energy: -345.243 where: short stacking energy: -133.954 Base-Backbone interact. energy: 0.002 local terms energy: -129.524337 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -475.484813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.484813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.184371 (E_RNA) where: Base-Base interactions energy: -341.484 where: short stacking energy: -129.362 Base-Backbone interact. energy: -1.564 local terms energy: -134.136701 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -452.064486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.877987 (E_RNA) where: Base-Base interactions energy: -341.193 where: short stacking energy: -130.847 Base-Backbone interact. energy: -0.865 local terms energy: -110.820083 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -32.462 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -329.549161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.549161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.425539 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -83.876 Base-Backbone interact. energy: 0.962 local terms energy: -88.830619 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -561.653848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.068213 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.176 local terms energy: -158.144180 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -551.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983110 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.019 local terms energy: -157.573823 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -550.885397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.885397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.995188 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.142 local terms energy: -164.234127 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -46.099 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: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -549.020368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102943 (E_RNA) where: Base-Base interactions energy: -397.048 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.005 local terms energy: -152.049934 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -525.445597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.445597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.161625 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.005 local terms energy: -135.281214 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -45.468 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: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -504.564327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.564327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934638 (E_RNA) where: Base-Base interactions energy: -372.999 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.134 local terms energy: -131.859148 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -470.993089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.993089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.493131 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.234 local terms energy: -138.647226 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -495.370633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.370633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.884772 (E_RNA) where: Base-Base interactions energy: -354.399 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.116 local terms energy: -142.054135 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -426.288967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.288967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450338 (E_RNA) where: Base-Base interactions energy: -311.535 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.998 local terms energy: -115.917526 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -327.561119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.561119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.416134 (E_RNA) where: Base-Base interactions energy: -245.130 where: short stacking energy: -83.965 Base-Backbone interact. energy: 4.852 local terms energy: -97.138361 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -569.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.634174 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.238 local terms energy: -155.862050 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -45.972 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -559.319577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.689608 (E_RNA) where: Base-Base interactions energy: -407.077 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.009 local terms energy: -152.603453 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -546.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692650 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.014 local terms energy: -155.176341 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -541.628516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880716 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.114 local terms energy: -150.591082 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -511.530912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.530912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722823 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.628 local terms energy: -143.665980 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -40.416 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -541.438596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.705507 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -156.744 Base-Backbone interact. energy: 0.247 local terms energy: -142.770766 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -468.055111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012473 (E_RNA) where: Base-Base interactions energy: -330.050 where: short stacking energy: -127.098 Base-Backbone interact. energy: 1.145 local terms energy: -140.108085 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -485.260366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.542414 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -129.744 Base-Backbone interact. energy: 3.114 local terms energy: -132.259825 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -447.340605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.340605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434163 (E_RNA) where: Base-Base interactions energy: -331.298 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.880 local terms energy: -118.015846 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -329.288936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.380025 (E_RNA) where: Base-Base interactions energy: -243.138 where: short stacking energy: -86.772 Base-Backbone interact. energy: -0.328 local terms energy: -97.913368 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -579.288573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.482888 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -158.984 Base-Backbone interact. energy: -0.005 local terms energy: -173.713273 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -559.845201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103737 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.020 local terms energy: -153.153179 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -554.014184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.014184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.641829 (E_RNA) where: Base-Base interactions energy: -398.167 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.123 local terms energy: -156.351808 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.171 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: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -542.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068088 (E_RNA) where: Base-Base interactions energy: -387.219 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.016 local terms energy: -155.833603 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.972 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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -521.041574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.041574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330897 (E_RNA) where: Base-Base interactions energy: -372.634 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.233 local terms energy: -148.464277 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.478 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -533.839596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.839596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045415 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.175 local terms energy: -148.743883 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -463.192458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210298 (E_RNA) where: Base-Base interactions energy: -344.738 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.129 local terms energy: -119.342618 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -33.869 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: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -491.453869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427680 (E_RNA) where: Base-Base interactions energy: -358.563 where: short stacking energy: -133.973 Base-Backbone interact. energy: 3.040 local terms energy: -137.570075 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -448.471673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.471673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.738963 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -115.357 Base-Backbone interact. energy: -1.007 local terms energy: -119.628751 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -306.532610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.532610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412978 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -82.918 Base-Backbone interact. energy: -0.375 local terms energy: -95.070432 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -563.210751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249969 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.001 local terms energy: -161.326101 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -565.146752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.146752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355428 (E_RNA) where: Base-Base interactions energy: -408.754 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.002 local terms energy: -156.600182 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -546.135654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.135654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.247487 (E_RNA) where: Base-Base interactions energy: -388.593 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.000 local terms energy: -157.653674 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -544.494439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.040230 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.008 local terms energy: -151.142543 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -45.948 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: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -528.851293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.225205 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.636 local terms energy: -144.332852 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.521 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.226187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.226187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.430718 (E_RNA) where: Base-Base interactions energy: -371.610 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.299 local terms energy: -143.521280 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -43.617 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -463.826135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.826135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.827645 (E_RNA) where: Base-Base interactions energy: -344.558 where: short stacking energy: -134.716 Base-Backbone interact. energy: -1.084 local terms energy: -120.602363 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -466.258081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.258081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.849559 (E_RNA) where: Base-Base interactions energy: -342.083 where: short stacking energy: -124.864 Base-Backbone interact. energy: 0.450 local terms energy: -125.216043 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -35.736 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: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -439.913536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.913536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.808217 (E_RNA) where: Base-Base interactions energy: -324.342 where: short stacking energy: -109.922 Base-Backbone interact. energy: -1.016 local terms energy: -115.449910 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -324.637104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.252773 (E_RNA) where: Base-Base interactions energy: -240.902 where: short stacking energy: -81.506 Base-Backbone interact. energy: 1.102 local terms energy: -91.453102 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -570.661107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769530 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.165 local terms energy: -159.745444 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -49.694 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -556.526555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.770792 (E_RNA) where: Base-Base interactions energy: -403.418 where: short stacking energy: -159.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.350363 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.690 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: 73 Temperature: 1.000000 Total energy: -553.631371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862333 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.001 local terms energy: -160.046046 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -542.343777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.468929 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.002 local terms energy: -152.726690 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -537.204034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.718270 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.001 local terms energy: -147.158304 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.854 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: 73 Temperature: 1.150000 Total energy: -485.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.055302 (E_RNA) where: Base-Base interactions energy: -361.611 where: short stacking energy: -132.019 Base-Backbone interact. energy: -0.013 local terms energy: -124.950977 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -510.938328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.695632 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -133.084 Base-Backbone interact. energy: 0.960 local terms energy: -153.686370 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -458.053137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.053137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669863 (E_RNA) where: Base-Base interactions energy: -322.520 where: short stacking energy: -121.547 Base-Backbone interact. energy: -0.194 local terms energy: -136.956386 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -449.695146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.695146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.207498 (E_RNA) where: Base-Base interactions energy: -322.916 where: short stacking energy: -109.824 Base-Backbone interact. energy: -0.058 local terms energy: -128.232983 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 1.512 (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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -335.042193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832555 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.233 local terms energy: -108.325057 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 10.790 (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: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -563.029050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.245304 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.000 local terms energy: -157.836626 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -559.280539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546248 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.002 local terms energy: -152.886444 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -50.391 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: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -559.183688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002542 (E_RNA) where: Base-Base interactions energy: -396.360 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.004 local terms energy: -163.638216 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -48.909 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -547.868808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.868808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344324 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.584 local terms energy: -150.652189 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.627 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: 74 Temperature: 1.100000 Total energy: -540.690216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.111884 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.789 local terms energy: -148.973854 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -48.134 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: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -489.166165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.166165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002783 (E_RNA) where: Base-Base interactions energy: -353.812 where: short stacking energy: -129.164 Base-Backbone interact. energy: -0.130 local terms energy: -137.061273 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -507.209307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.209307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342256 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.098 local terms energy: -139.122692 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -43.020 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -460.375097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.375097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.992034 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.522 local terms energy: -131.261984 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -449.830384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.830384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261769 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -114.490 Base-Backbone interact. energy: -1.187 local terms energy: -125.426757 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -328.098344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.295648 (E_RNA) where: Base-Base interactions energy: -238.242 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.498 local terms energy: -98.555663 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 9.197 (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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -558.059446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.059446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196613 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.051 local terms energy: -160.099854 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.670 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: 75 Temperature: 0.950000 Total energy: -560.019768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444035 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.268 local terms energy: -160.776752 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.094 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: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -549.103599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.103599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161941 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -149.949 Base-Backbone interact. energy: 0.382 local terms energy: -158.442506 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -548.503279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154590 (E_RNA) where: Base-Base interactions energy: -394.917 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.240 local terms energy: -153.997245 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.859 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: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -531.995574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.995574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.093438 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.043 local terms energy: -142.318880 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -43.346 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -505.171047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.171047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.825863 (E_RNA) where: Base-Base interactions energy: -377.467 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.052 local terms energy: -128.768213 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -479.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.193034 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -126.502 Base-Backbone interact. energy: 1.020 local terms energy: -125.256056 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -454.176636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.176636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.961425 (E_RNA) where: Base-Base interactions energy: -335.019 where: short stacking energy: -129.210 Base-Backbone interact. energy: 2.342 local terms energy: -123.284174 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -450.944601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.944601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.728011 (E_RNA) where: Base-Base interactions energy: -328.459 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.388 local terms energy: -122.881206 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -32.225 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -398.139343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.139343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.325780 (E_RNA) where: Base-Base interactions energy: -294.055 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.535 local terms energy: -107.712624 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -555.182685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.388212 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -156.151 Base-Backbone interact. energy: 0.181 local terms energy: -151.382144 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -559.611895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780918 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.125 local terms energy: -160.653030 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.703 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -541.326503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.326503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493451 (E_RNA) where: Base-Base interactions energy: -398.382 where: short stacking energy: -151.452 Base-Backbone interact. energy: -0.105 local terms energy: -143.006732 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -44.110 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: 76 Temperature: 1.050000 Total energy: -542.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.754032 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.458 local terms energy: -160.729716 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -523.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.271085 (E_RNA) where: Base-Base interactions energy: -370.881 where: short stacking energy: -143.355 Base-Backbone interact. energy: -0.107 local terms energy: -153.283586 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -509.583694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.583694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.105768 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.345 local terms energy: -148.226565 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -486.402046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.402046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.904971 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -131.194 Base-Backbone interact. energy: -0.372 local terms energy: -123.682426 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -456.779553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.779553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.846589 (E_RNA) where: Base-Base interactions energy: -326.476 where: short stacking energy: -117.506 Base-Backbone interact. energy: 1.394 local terms energy: -132.765208 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -460.104516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.104516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.336462 (E_RNA) where: Base-Base interactions energy: -329.192 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.039 local terms energy: -133.105365 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -419.754508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.754508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.504422 (E_RNA) where: Base-Base interactions energy: -315.785 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.306 local terms energy: -106.829255 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -567.578249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663521 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.125 local terms energy: -165.238527 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -555.862701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078636 (E_RNA) where: Base-Base interactions energy: -393.113 where: short stacking energy: -154.217 Base-Backbone interact. energy: -0.241 local terms energy: -162.724637 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -47.254 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: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -547.763285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298188 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.007 local terms energy: -154.153237 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.541345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.541345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160265 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.575 local terms energy: -156.147669 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.211 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: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -538.066383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.066383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339415 (E_RNA) where: Base-Base interactions energy: -387.607 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.000 local terms energy: -150.731873 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -44.789 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -512.883072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.883072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.211999 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -136.261 Base-Backbone interact. energy: -1.355 local terms energy: -140.049508 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -484.718166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.718166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387754 (E_RNA) where: Base-Base interactions energy: -355.944 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.813 local terms energy: -128.630918 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -452.172228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.974560 (E_RNA) where: Base-Base interactions energy: -337.217 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.080 local terms energy: -115.676914 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -433.881022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.881022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.709020 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.385 local terms energy: -124.137351 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -411.158468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.158468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.131599 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -111.691 Base-Backbone interact. energy: 0.147 local terms energy: -115.633697 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -566.369367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.369367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751523 (E_RNA) where: Base-Base interactions energy: -406.401 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.349530 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -562.534073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648068 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -159.174422 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -545.832328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104803 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.008 local terms energy: -159.885705 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -544.680452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.870593 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.126 local terms energy: -147.944867 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -532.326493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.745861 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.003 local terms energy: -143.872764 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -44.232 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: 78 Temperature: 1.150000 Total energy: -502.761961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.761961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.279476 (E_RNA) where: Base-Base interactions energy: -359.739 where: short stacking energy: -133.479 Base-Backbone interact. energy: -0.599 local terms energy: -144.565924 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -488.142667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.142667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164383 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -145.013 Base-Backbone interact. energy: 1.676 local terms energy: -123.913694 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -40.561 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -464.350527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.350527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.566799 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -125.422 Base-Backbone interact. energy: 8.910 local terms energy: -122.231971 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -32.628 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: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -418.473811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.473811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.453412 (E_RNA) where: Base-Base interactions energy: -312.121 where: short stacking energy: -107.985 Base-Backbone interact. energy: 1.624 local terms energy: -108.955794 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -26.407 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -428.191517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.191517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.644311 (E_RNA) where: Base-Base interactions energy: -306.471 where: short stacking energy: -101.055 Base-Backbone interact. energy: -0.358 local terms energy: -121.815722 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -27.956 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -566.277546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.277546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776595 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -157.211 Base-Backbone interact. energy: 1.392 local terms energy: -166.066166 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.359 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: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -576.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219673 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.040 local terms energy: -164.934010 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.084 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -553.526586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.526586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.646995 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.291 local terms energy: -159.367903 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -48.224 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: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -529.726444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.726444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009364 (E_RNA) where: Base-Base interactions energy: -386.226 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.280 local terms energy: -143.502704 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -540.393688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.712761 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.194 local terms energy: -148.849308 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -497.404908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.404908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.761755 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.508 local terms energy: -136.447134 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -489.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.472599 (E_RNA) where: Base-Base interactions energy: -357.800 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.221 local terms energy: -132.451252 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -465.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509387 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -125.741 Base-Backbone interact. energy: 2.803 local terms energy: -124.395875 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -421.522515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.260469 (E_RNA) where: Base-Base interactions energy: -320.974 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.445 local terms energy: -100.841723 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -31.521 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: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -451.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.685741 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -116.246 Base-Backbone interact. energy: 1.146 local terms energy: -126.924627 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -577.799734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966601 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.044 local terms energy: -167.963688 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.036 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: 80 Temperature: 0.950000 Total energy: -550.902187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.902187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004185 (E_RNA) where: Base-Base interactions energy: -394.168 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.012 local terms energy: -156.824055 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -45.984 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -539.848172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.133147 (E_RNA) where: Base-Base interactions energy: -388.835 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.595 local terms energy: -150.702981 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.275 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -546.124843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276224 (E_RNA) where: Base-Base interactions energy: -391.797 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.048 local terms energy: -154.430924 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -536.359177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546159 (E_RNA) where: Base-Base interactions energy: -381.786 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.578 local terms energy: -155.495614 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -532.144998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.338378 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -152.429 Base-Backbone interact. energy: -0.347 local terms energy: -145.463296 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -43.341 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -453.512381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.512381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.520520 (E_RNA) where: Base-Base interactions energy: -327.990 where: short stacking energy: -119.049 Base-Backbone interact. energy: 0.098 local terms energy: -127.629039 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.621926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.621926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.469926 (E_RNA) where: Base-Base interactions energy: -350.451 where: short stacking energy: -129.672 Base-Backbone interact. energy: 3.462 local terms energy: -141.529617 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -443.873097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.500137 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -112.986 Base-Backbone interact. energy: -0.394 local terms energy: -128.287593 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -415.914203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.914203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.330854 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -103.282 Base-Backbone interact. energy: 0.872 local terms energy: -122.582089 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 1.417 (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: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -572.741986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.741986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012545 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.004 local terms energy: -164.691853 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -554.806724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107355 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -160.771 Base-Backbone interact. energy: -0.124 local terms energy: -153.082567 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -46.486 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -556.128343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.128343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.309936 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.078 local terms energy: -157.887818 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.155 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -546.547066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.547066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759119 (E_RNA) where: Base-Base interactions energy: -396.595 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.370 local terms energy: -149.794044 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -520.585154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.129202 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.688 local terms energy: -141.375807 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -42.172 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: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -525.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818800 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.028 local terms energy: -134.311855 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -458.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.035863 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -122.647 Base-Backbone interact. energy: -1.811 local terms energy: -114.459118 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -485.695670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.695670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.301643 (E_RNA) where: Base-Base interactions energy: -362.520 where: short stacking energy: -135.274 Base-Backbone interact. energy: 0.315 local terms energy: -124.096656 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -442.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.317544 (E_RNA) where: Base-Base interactions energy: -320.164 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.226 local terms energy: -122.927252 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -428.327391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.864470 (E_RNA) where: Base-Base interactions energy: -314.156 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.350 local terms energy: -115.358899 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -561.606494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759933 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.013 local terms energy: -154.634373 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -558.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.056136 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.156 local terms energy: -150.740443 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.064 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -545.657198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366069 (E_RNA) where: Base-Base interactions energy: -396.987 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.007 local terms energy: -149.372009 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -48.189 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -549.928290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.928290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079465 (E_RNA) where: Base-Base interactions energy: -390.073 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.239 local terms energy: -160.290058 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -539.016467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.016467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090345 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.292 local terms energy: -149.823937 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.277 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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -504.836584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.055650 (E_RNA) where: Base-Base interactions energy: -377.401 where: short stacking energy: -135.461 Base-Backbone interact. energy: -0.750 local terms energy: -126.904635 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -473.851719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.851719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.540861 (E_RNA) where: Base-Base interactions energy: -344.577 where: short stacking energy: -133.432 Base-Backbone interact. energy: 0.516 local terms energy: -130.480583 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -38.321 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -455.253097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.253097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.816279 (E_RNA) where: Base-Base interactions energy: -325.329 where: short stacking energy: -121.166 Base-Backbone interact. energy: 3.354 local terms energy: -139.841259 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -426.517098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.517098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.568102 (E_RNA) where: Base-Base interactions energy: -309.160 where: short stacking energy: -116.619 Base-Backbone interact. energy: 1.572 local terms energy: -121.980006 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -407.904899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.904899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.477471 (E_RNA) where: Base-Base interactions energy: -299.704 where: short stacking energy: -119.015 Base-Backbone interact. energy: -1.136 local terms energy: -112.637939 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -560.886656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.886656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013694 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.010 local terms energy: -156.259020 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -552.017352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.135386 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.308 local terms energy: -156.105784 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.425 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: 83 Temperature: 1.000000 Total energy: -555.462004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552355 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -158.403 Base-Backbone interact. energy: -0.021 local terms energy: -149.922759 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.923 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: 83 Temperature: 1.050000 Total energy: -548.098576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.098576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347567 (E_RNA) where: Base-Base interactions energy: -400.347 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.010 local terms energy: -148.052826 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.659832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727855 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -147.307 Base-Backbone interact. energy: -0.168 local terms energy: -146.514655 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -45.494 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -517.847968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.847968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.920655 (E_RNA) where: Base-Base interactions energy: -373.138 where: short stacking energy: -139.330 Base-Backbone interact. energy: 1.456 local terms energy: -146.238841 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.517 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: 83 Temperature: 1.200000 Total energy: -483.089558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.089558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116830 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -128.414 Base-Backbone interact. energy: 3.893 local terms energy: -149.877105 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -463.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.885629 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -129.848 Base-Backbone interact. energy: -0.193 local terms energy: -121.639368 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -446.205451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.205451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.472884 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -120.271 Base-Backbone interact. energy: -0.348 local terms energy: -124.954162 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -422.396826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.396826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.569597 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -121.790 Base-Backbone interact. energy: 0.238 local terms energy: -114.194339 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -551.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.948759 (E_RNA) where: Base-Base interactions energy: -392.042 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.007 local terms energy: -159.899752 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -46.740 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -553.594474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475138 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.045 local terms energy: -159.883074 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -548.072602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533636 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.056 local terms energy: -154.856229 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -551.181623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.181623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.469111 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.621645 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.871 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -515.984383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.418379 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -139.603 Base-Backbone interact. energy: 1.637 local terms energy: -142.576028 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -41.275 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -518.496295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.790904 (E_RNA) where: Base-Base interactions energy: -380.263 where: short stacking energy: -147.449 Base-Backbone interact. energy: -0.147 local terms energy: -138.380707 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.600 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -472.710276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527569 (E_RNA) where: Base-Base interactions energy: -340.900 where: short stacking energy: -129.181 Base-Backbone interact. energy: 1.762 local terms energy: -136.390187 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -471.885241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.885241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049304 (E_RNA) where: Base-Base interactions energy: -351.115 where: short stacking energy: -132.684 Base-Backbone interact. energy: 0.322 local terms energy: -122.255835 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -431.098088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.098088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.615588 (E_RNA) where: Base-Base interactions energy: -327.324 where: short stacking energy: -121.848 Base-Backbone interact. energy: 0.236 local terms energy: -106.527560 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -30.476 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -432.190847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.190847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.406041 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -114.289 Base-Backbone interact. energy: 1.796 local terms energy: -116.267576 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -560.789123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.789123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208413 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.007 local terms energy: -153.482455 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -47.683 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: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -569.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237844 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.004 local terms energy: -162.295515 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -555.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.090637 (E_RNA) where: Base-Base interactions energy: -400.065 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.005 local terms energy: -157.684305 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -552.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.587792 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.048 local terms energy: -157.547088 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -510.876771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.876771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.132531 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -136.890 Base-Backbone interact. energy: -0.837 local terms energy: -133.777864 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -41.799 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.035878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377047 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.044 local terms energy: -144.191789 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -480.736577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.736577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730336 (E_RNA) where: Base-Base interactions energy: -364.203 where: short stacking energy: -135.126 Base-Backbone interact. energy: 3.747 local terms energy: -121.274705 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -464.599952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.235973 (E_RNA) where: Base-Base interactions energy: -343.721 where: short stacking energy: -122.077 Base-Backbone interact. energy: 0.256 local terms energy: -121.771014 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -34.813 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: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -430.242340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.242340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.443653 (E_RNA) where: Base-Base interactions energy: -313.018 where: short stacking energy: -119.576 Base-Backbone interact. energy: 2.958 local terms energy: -121.383680 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -33.036 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -419.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.255706 (E_RNA) where: Base-Base interactions energy: -303.536 where: short stacking energy: -105.736 Base-Backbone interact. energy: 1.211 local terms energy: -117.930582 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -575.960502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.960502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131809 (E_RNA) where: Base-Base interactions energy: -413.978 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.010 local terms energy: -162.143336 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -46.123 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: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -555.560475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935860 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.008 local terms energy: -155.341610 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.454 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -566.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.774068 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.001 local terms energy: -159.635312 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -555.507247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.507247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525241 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.000 local terms energy: -158.728186 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -528.835615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.951484 (E_RNA) where: Base-Base interactions energy: -384.020 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.001 local terms energy: -144.929797 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -44.985 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -521.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242261 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -139.492 Base-Backbone interact. energy: -0.709 local terms energy: -152.849249 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -44.096 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: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -485.360495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.509325 (E_RNA) where: Base-Base interactions energy: -347.122 where: short stacking energy: -127.844 Base-Backbone interact. energy: -0.635 local terms energy: -138.752674 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -469.792899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.591150 (E_RNA) where: Base-Base interactions energy: -338.633 where: short stacking energy: -121.824 Base-Backbone interact. energy: 4.039 local terms energy: -135.996958 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -39.385 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -420.997806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.997806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.261233 (E_RNA) where: Base-Base interactions energy: -306.969 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.099 local terms energy: -117.193534 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 3.263 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -456.047227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.047227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815216 (E_RNA) where: Base-Base interactions energy: -336.517 where: short stacking energy: -115.455 Base-Backbone interact. energy: 1.981 local terms energy: -122.279875 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -30.180 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: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -562.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598152 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.002 local terms energy: -154.377448 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.637 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -568.032748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.032748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.164823 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.000 local terms energy: -171.480564 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -559.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597741 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.086 local terms energy: -159.300059 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.138 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -552.410183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.716767 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.588 local terms energy: -161.093754 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.520825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806471 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.001 local terms energy: -154.853556 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.740 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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -508.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879077 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.578 local terms energy: -138.382175 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -492.410886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.410886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.000566 (E_RNA) where: Base-Base interactions energy: -350.118 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.739 local terms energy: -142.143007 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -38.627 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -463.229877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.229877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866088 (E_RNA) where: Base-Base interactions energy: -328.711 where: short stacking energy: -124.355 Base-Backbone interact. energy: 0.686 local terms energy: -135.840993 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -32.895 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -448.270205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.270205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.182508 (E_RNA) where: Base-Base interactions energy: -329.879 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.247 local terms energy: -119.057029 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -447.027437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.027437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535132 (E_RNA) where: Base-Base interactions energy: -336.864 where: short stacking energy: -129.577 Base-Backbone interact. energy: -0.249 local terms energy: -112.707463 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -578.399215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659709 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -164.410 Base-Backbone interact. energy: -0.022 local terms energy: -173.789904 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.568 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.284990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632308 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.002 local terms energy: -152.685412 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.741 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: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -555.170013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752328 (E_RNA) where: Base-Base interactions energy: -402.040 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.003 local terms energy: -153.709413 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.194 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -537.470818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.470818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.945574 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.002 local terms energy: -150.455755 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -44.035 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -537.282209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.282209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.548281 (E_RNA) where: Base-Base interactions energy: -389.495 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.002 local terms energy: -148.051528 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -515.917262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.917262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144505 (E_RNA) where: Base-Base interactions energy: -378.642 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.265 local terms energy: -137.237610 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -42.577 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -497.449230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.251040 (E_RNA) where: Base-Base interactions energy: -357.669 where: short stacking energy: -137.330 Base-Backbone interact. energy: 2.023 local terms energy: -142.604598 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -468.702706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.702706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.884844 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -127.503 Base-Backbone interact. energy: 2.935 local terms energy: -135.912379 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -458.870097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.870097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.062754 (E_RNA) where: Base-Base interactions energy: -336.014 where: short stacking energy: -121.150 Base-Backbone interact. energy: 0.714 local terms energy: -123.763123 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -34.253 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: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -429.888565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.888565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389162 (E_RNA) where: Base-Base interactions energy: -319.623 where: short stacking energy: -120.291 Base-Backbone interact. energy: 1.359 local terms energy: -112.125522 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -572.557575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.794502 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.004 local terms energy: -164.637297 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -558.593699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741139 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -165.399 Base-Backbone interact. energy: 0.196 local terms energy: -152.388233 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -547.925987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.925987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.066992 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.001 local terms energy: -152.460624 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -530.754231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.754231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.077551 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.154 local terms energy: -148.911729 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.374966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.709399 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.023 local terms energy: -154.178468 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -506.196300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.196300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.035186 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.250 local terms energy: -141.537326 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.711 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: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -479.101406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.073366 (E_RNA) where: Base-Base interactions energy: -350.054 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.792 local terms energy: -129.226804 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -440.401885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.401885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.085839 (E_RNA) where: Base-Base interactions energy: -328.471 where: short stacking energy: -125.056 Base-Backbone interact. energy: 1.934 local terms energy: -116.548800 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -454.064483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.064483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.893162 (E_RNA) where: Base-Base interactions energy: -339.862 where: short stacking energy: -120.860 Base-Backbone interact. energy: 3.349 local terms energy: -119.379671 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -38.584 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -427.843159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.843159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.939752 (E_RNA) where: Base-Base interactions energy: -299.995 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.325 local terms energy: -129.620130 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -31.786 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -569.067231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538353 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.209 local terms energy: -159.605140 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -566.443096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631349 (E_RNA) where: Base-Base interactions energy: -403.239 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.224 local terms energy: -163.168771 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.299 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -545.479186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.479186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.644376 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.234 local terms energy: -158.600789 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -547.132551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.132551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295101 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.306 local terms energy: -151.311242 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -522.065027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.617452 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.398 local terms energy: -151.634951 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -527.668982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108592 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.048 local terms energy: -143.034051 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -466.696527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.696527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.686437 (E_RNA) where: Base-Base interactions energy: -341.019 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.093 local terms energy: -127.575291 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -465.435222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.435222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.886880 (E_RNA) where: Base-Base interactions energy: -346.890 where: short stacking energy: -129.889 Base-Backbone interact. energy: 3.464 local terms energy: -122.460996 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -427.217347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.457020 (E_RNA) where: Base-Base interactions energy: -299.161 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.275 local terms energy: -129.028286 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -441.927264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.927264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.009317 (E_RNA) where: Base-Base interactions energy: -326.314 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.778 local terms energy: -115.917984 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -563.477683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755075 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.010 local terms energy: -159.369357 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -557.429071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487462 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.124 local terms energy: -153.748071 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.905 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -558.166597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365839 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.331 local terms energy: -157.840561 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -546.896801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383220 (E_RNA) where: Base-Base interactions energy: -394.033 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.010 local terms energy: -153.340823 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.276 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -522.618027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798197 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.379 local terms energy: -136.899353 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -532.020935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610334 (E_RNA) where: Base-Base interactions energy: -389.972 where: short stacking energy: -155.652 Base-Backbone interact. energy: 1.759 local terms energy: -144.700180 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -466.800263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.800263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.058923 (E_RNA) where: Base-Base interactions energy: -350.947 where: short stacking energy: -134.865 Base-Backbone interact. energy: 2.755 local terms energy: -119.867233 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -459.336799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.336799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.970344 (E_RNA) where: Base-Base interactions energy: -327.462 where: short stacking energy: -131.520 Base-Backbone interact. energy: 0.222 local terms energy: -134.730172 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -37.902 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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -445.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.111723 (E_RNA) where: Base-Base interactions energy: -326.954 where: short stacking energy: -118.710 Base-Backbone interact. energy: 4.781 local terms energy: -123.939487 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -436.918995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.918995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.469026 (E_RNA) where: Base-Base interactions energy: -323.386 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.444 local terms energy: -119.638841 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -568.792205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987140 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.122 local terms energy: -165.695269 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -48.890 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -564.140993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.621634 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -158.420 Base-Backbone interact. energy: -0.045 local terms energy: -161.259774 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -563.729110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184086 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.021 local terms energy: -159.607270 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -46.246 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -556.145509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330165 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.038 local terms energy: -160.289256 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.317 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: 92 Temperature: 1.100000 Total energy: -539.932175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.932175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.752945 (E_RNA) where: Base-Base interactions energy: -384.728 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.000 local terms energy: -156.024424 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -510.556870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014186 (E_RNA) where: Base-Base interactions energy: -367.379 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.338 local terms energy: -143.709030 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -462.181445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.181445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.708752 (E_RNA) where: Base-Base interactions energy: -333.784 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.122 local terms energy: -128.802498 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -471.636074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006960 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -118.411 Base-Backbone interact. energy: 3.710 local terms energy: -131.392758 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -440.842939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.842939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077677 (E_RNA) where: Base-Base interactions energy: -317.024 where: short stacking energy: -118.400 Base-Backbone interact. energy: 0.507 local terms energy: -125.561356 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -449.279891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.279891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.252938 (E_RNA) where: Base-Base interactions energy: -339.435 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.479 local terms energy: -110.338977 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -576.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153521 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.701 local terms energy: -169.304587 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -556.864563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057552 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.001 local terms energy: -160.717968 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -558.670481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923164 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.154541 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -539.979763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.979763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.697640 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.019 local terms energy: -156.029880 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -547.509861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.509861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.744380 (E_RNA) where: Base-Base interactions energy: -395.143 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.156 local terms energy: -152.445487 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.469 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: 93 Temperature: 1.150000 Total energy: -502.621714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.621714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.943388 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.389 local terms energy: -133.160457 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -42.891 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: 93 Temperature: 1.200000 Total energy: -475.155232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.155232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.619471 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.600 local terms energy: -126.022771 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.808 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: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -458.575532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.575532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.086742 (E_RNA) where: Base-Base interactions energy: -327.743 where: short stacking energy: -125.833 Base-Backbone interact. energy: -0.128 local terms energy: -132.215900 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -477.822539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.305662 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -121.810 Base-Backbone interact. energy: -2.375 local terms energy: -130.571508 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -32.836 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: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -418.644919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.644919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.212705 (E_RNA) where: Base-Base interactions energy: -313.784 where: short stacking energy: -100.523 Base-Backbone interact. energy: 1.104 local terms energy: -106.533053 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -568.261585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340530 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.001 local terms energy: -157.900464 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -555.297306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536828 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.251 local terms energy: -164.955445 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -560.867546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.867546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898960 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.608 local terms energy: -162.311937 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -46.543 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -537.852737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064183 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -143.120 Base-Backbone interact. energy: 0.251 local terms energy: -157.961745 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -529.629512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104739 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.308 local terms energy: -142.533582 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -41.450 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -500.159945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.159945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.100853 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -144.042 Base-Backbone interact. energy: -0.563 local terms energy: -131.410044 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -456.383516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.383516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.805978 (E_RNA) where: Base-Base interactions energy: -332.337 where: short stacking energy: -128.907 Base-Backbone interact. energy: -0.387 local terms energy: -127.100205 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -479.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.221816 (E_RNA) where: Base-Base interactions energy: -358.557 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.684 local terms energy: -120.980566 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -458.291660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.291660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.511447 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -129.624 Base-Backbone interact. energy: -1.058 local terms energy: -130.387993 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -440.438187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.438187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.234050 (E_RNA) where: Base-Base interactions energy: -321.448 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.125 local terms energy: -120.660976 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -570.176090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.176090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208832 (E_RNA) where: Base-Base interactions energy: -408.165 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.043 local terms energy: -162.001505 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -561.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365034 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -154.746098 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.430 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -544.983006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.983006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115581 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.002 local terms energy: -145.919997 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.102 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: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -536.533971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.533971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.808126 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -153.956 Base-Backbone interact. energy: -1.142 local terms energy: -146.433179 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -546.086850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611724 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -155.474 Base-Backbone interact. energy: -0.002 local terms energy: -153.604086 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -46.660 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: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -486.055227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.677685 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.117 local terms energy: -123.199020 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -476.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.532985 (E_RNA) where: Base-Base interactions energy: -358.777 where: short stacking energy: -135.844 Base-Backbone interact. energy: -0.782 local terms energy: -117.974362 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -474.208925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.208925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.582579 (E_RNA) where: Base-Base interactions energy: -332.773 where: short stacking energy: -122.340 Base-Backbone interact. energy: -0.862 local terms energy: -140.948127 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.126 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -483.381073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.381073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.682038 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.343 local terms energy: -126.385093 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.628 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -421.817037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.817037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.642594 (E_RNA) where: Base-Base interactions energy: -303.458 where: short stacking energy: -111.272 Base-Backbone interact. energy: 5.088 local terms energy: -127.273194 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -565.756431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986902 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.001 local terms energy: -169.580397 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.840 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -571.102871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.350034 (E_RNA) where: Base-Base interactions energy: -406.907 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.001 local terms energy: -164.441502 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -549.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.682532 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.010 local terms energy: -150.445049 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -541.728259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.728259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100597 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.056 local terms energy: -151.535863 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.256 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: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -486.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.125983 (E_RNA) where: Base-Base interactions energy: -359.432 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.071 local terms energy: -129.337717 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -535.702268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917933 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -151.621 Base-Backbone interact. energy: 0.622 local terms energy: -149.436624 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -460.169461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.169461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.648119 (E_RNA) where: Base-Base interactions energy: -344.329 where: short stacking energy: -121.302 Base-Backbone interact. energy: 0.488 local terms energy: -116.806953 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -31.670 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -487.754091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.164601 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -132.230 Base-Backbone interact. energy: -1.227 local terms energy: -130.737823 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.411 (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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -480.599721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.379327 (E_RNA) where: Base-Base interactions energy: -355.676 where: short stacking energy: -133.589 Base-Backbone interact. energy: 4.712 local terms energy: -130.543376 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -407.310424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.310424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.978140 (E_RNA) where: Base-Base interactions energy: -301.087 where: short stacking energy: -106.019 Base-Backbone interact. energy: 2.811 local terms energy: -114.702920 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -571.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689834 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.002 local terms energy: -159.844624 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -566.146720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244321 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.007 local terms energy: -158.283951 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.347 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: 97 Temperature: 1.000000 Total energy: -563.858302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.858302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.913453 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.006 local terms energy: -160.812504 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -550.025528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071185 (E_RNA) where: Base-Base interactions energy: -395.908 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.598 local terms energy: -153.564571 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -491.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.669701 (E_RNA) where: Base-Base interactions energy: -355.840 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.470 local terms energy: -137.432880 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -550.722618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.760459 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.421 local terms energy: -156.218917 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.726 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: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -473.066316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.912835 (E_RNA) where: Base-Base interactions energy: -342.121 where: short stacking energy: -125.988 Base-Backbone interact. energy: 1.174 local terms energy: -133.114293 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -489.991539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.991539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.231838 (E_RNA) where: Base-Base interactions energy: -362.916 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.084 local terms energy: -127.231792 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -471.413133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.413133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428652 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -131.208 Base-Backbone interact. energy: -0.959 local terms energy: -118.663512 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -429.117922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.117922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.097635 (E_RNA) where: Base-Base interactions energy: -319.490 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.705 local terms energy: -111.902781 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -569.130126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.367267 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.000 local terms energy: -165.417042 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -553.185648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.360511 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.166 local terms energy: -154.944533 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -549.640171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.771882 (E_RNA) where: Base-Base interactions energy: -391.813 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.056 local terms energy: -157.902865 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -47.496 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: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -549.762095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935826 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.051 local terms energy: -151.861358 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -535.941938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.941938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.221575 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.351 local terms energy: -160.823955 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -512.497639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.497639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.358394 (E_RNA) where: Base-Base interactions energy: -371.277 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.004 local terms energy: -142.077355 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -43.876 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: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -481.585060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.585060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.412542 (E_RNA) where: Base-Base interactions energy: -347.901 where: short stacking energy: -132.272 Base-Backbone interact. energy: 0.682 local terms energy: -135.193784 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -458.470298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.470298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.045763 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.883 local terms energy: -135.995153 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -483.744107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.744107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528336 (E_RNA) where: Base-Base interactions energy: -359.648 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.178 local terms energy: -125.121458 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -438.565704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.565704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.357054 (E_RNA) where: Base-Base interactions energy: -331.095 where: short stacking energy: -128.003 Base-Backbone interact. energy: -0.270 local terms energy: -108.992001 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -572.450381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.735812 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.002 local terms energy: -166.670501 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -568.529283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743149 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.825415 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.336 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -552.918895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.291347 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.027 local terms energy: -156.796377 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -543.573609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.573609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803262 (E_RNA) where: Base-Base interactions energy: -397.026 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.004 local terms energy: -146.773305 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -537.655381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.652911 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.003 local terms energy: -147.084668 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -528.938328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296408 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.064 local terms energy: -150.447930 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -46.015 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -485.596181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.596181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.661455 (E_RNA) where: Base-Base interactions energy: -354.873 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.243 local terms energy: -132.458545 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -509.763795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.763795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.161261 (E_RNA) where: Base-Base interactions energy: -366.463 where: short stacking energy: -136.658 Base-Backbone interact. energy: -0.774 local terms energy: -142.924562 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.693 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -460.791961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.791961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.756617 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -121.936 Base-Backbone interact. energy: -0.887 local terms energy: -127.220206 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -33.930 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: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -432.207715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.207715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.713854 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -102.488 Base-Backbone interact. energy: -3.057 local terms energy: -117.927621 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -27.079 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -571.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612318 (E_RNA) where: Base-Base interactions energy: -411.078 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.020 local terms energy: -160.514115 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.237 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -564.512969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709512 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.208 local terms energy: -167.817332 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -554.650102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.790207 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.000 local terms energy: -156.835611 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -542.491593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803656 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.071 local terms energy: -150.433493 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -44.250 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -528.551769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776341 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.004 local terms energy: -146.454417 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -540.719575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.985736 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.284 local terms energy: -149.302497 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -515.427148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.856601 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.644 local terms energy: -133.188930 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -44.654 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -483.935021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989210 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -132.511 Base-Backbone interact. energy: 0.155 local terms energy: -125.138473 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -31.997 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: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -446.295609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.295609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.654809 (E_RNA) where: Base-Base interactions energy: -333.615 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.710 local terms energy: -112.329420 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -34.728 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: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -479.962994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.962994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.846105 (E_RNA) where: Base-Base interactions energy: -358.061 where: short stacking energy: -133.407 Base-Backbone interact. energy: -1.067 local terms energy: -121.718580 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -35.905 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -549.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952367 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.644 local terms energy: -152.880134 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -46.153 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: 101 Temperature: 0.950000 Total energy: -560.036468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.036468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.221944 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.851 local terms energy: -166.518110 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -548.933827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089890 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.011 local terms energy: -144.603520 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.607 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -541.283981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.283981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.551429 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -148.817 Base-Backbone interact. energy: 1.791 local terms energy: -152.936744 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -45.436 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: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -529.535613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.535613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.756702 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.162 local terms energy: -140.656602 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.915614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.915614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.285097 (E_RNA) where: Base-Base interactions energy: -389.933 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.426 local terms energy: -145.926360 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -43.746 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: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -485.644550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.644550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.402180 (E_RNA) where: Base-Base interactions energy: -367.310 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.584 local terms energy: -118.886806 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -473.493882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.493882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584306 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -132.442 Base-Backbone interact. energy: -0.665 local terms energy: -121.203870 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -463.557538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.557538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.773380 (E_RNA) where: Base-Base interactions energy: -339.826 where: short stacking energy: -129.184 Base-Backbone interact. energy: 4.121 local terms energy: -133.067724 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -455.833527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.833527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.196462 (E_RNA) where: Base-Base interactions energy: -339.659 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.349 local terms energy: -116.188307 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -574.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430139 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -160.750 Base-Backbone interact. energy: -0.005 local terms energy: -164.561845 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -572.915093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135076 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.047 local terms energy: -165.821553 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -546.844328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197044 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.103 local terms energy: -143.764339 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -536.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980350 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.002 local terms energy: -151.522293 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -521.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667890 (E_RNA) where: Base-Base interactions energy: -377.712 where: short stacking energy: -140.645 Base-Backbone interact. energy: -0.095 local terms energy: -144.499157 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -553.634366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.634366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869965 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.343013 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -492.148509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.148509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.725445 (E_RNA) where: Base-Base interactions energy: -360.035 where: short stacking energy: -134.097 Base-Backbone interact. energy: -0.605 local terms energy: -132.085776 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.372 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: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -500.225640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.225640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.472632 (E_RNA) where: Base-Base interactions energy: -370.429 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.840 local terms energy: -129.789986 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -449.270138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.270138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.012831 (E_RNA) where: Base-Base interactions energy: -316.511 where: short stacking energy: -112.182 Base-Backbone interact. energy: 0.502 local terms energy: -134.003872 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -32.339 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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -464.693608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.693608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.465863 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -128.286 Base-Backbone interact. energy: 1.880 local terms energy: -122.642274 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -574.464293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664734 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.001 local terms energy: -164.079185 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -562.106112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.403749 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.027 local terms energy: -157.177572 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -45.763 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -553.603386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.856644 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.002 local terms energy: -155.670684 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -554.215668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.414318 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.032 local terms energy: -154.974329 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -49.233 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -534.993537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553159 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -155.290 Base-Backbone interact. energy: -0.047 local terms energy: -143.377498 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -533.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453256 (E_RNA) where: Base-Base interactions energy: -388.916 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.055 local terms energy: -145.481985 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.266 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.768641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.451123 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -135.855 Base-Backbone interact. energy: 5.184 local terms energy: -137.737000 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -471.738669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.738669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.829595 (E_RNA) where: Base-Base interactions energy: -343.500 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.041 local terms energy: -129.793641 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -446.764753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.764753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.172613 (E_RNA) where: Base-Base interactions energy: -317.488 where: short stacking energy: -122.043 Base-Backbone interact. energy: -1.863 local terms energy: -127.821719 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -33.440 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: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -443.344761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.344761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.158515 (E_RNA) where: Base-Base interactions energy: -325.711 where: short stacking energy: -119.961 Base-Backbone interact. energy: 4.457 local terms energy: -125.904597 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -567.996660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378728 (E_RNA) where: Base-Base interactions energy: -404.463 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.051 local terms energy: -163.864785 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -561.122311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.122311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462963 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.020 local terms energy: -159.427884 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -546.686427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.686427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.160829 (E_RNA) where: Base-Base interactions energy: -389.120 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.001 local terms energy: -158.042308 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -554.558630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.558630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882896 (E_RNA) where: Base-Base interactions energy: -397.525 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.004 local terms energy: -157.353611 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -49.420 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -532.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077771 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.008 local terms energy: -152.489139 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.258507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.258507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.564130 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.647 local terms energy: -144.265142 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -42.701 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: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -499.523061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.523061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100088 (E_RNA) where: Base-Base interactions energy: -367.317 where: short stacking energy: -140.966 Base-Backbone interact. energy: 1.647 local terms energy: -134.429594 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -40.420 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -471.608397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.822218 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.658 local terms energy: -114.077490 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -433.037867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.856137 (E_RNA) where: Base-Base interactions energy: -306.263 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.875 local terms energy: -128.718419 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -429.283573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.502027 (E_RNA) where: Base-Base interactions energy: -329.996 where: short stacking energy: -123.071 Base-Backbone interact. energy: -0.264 local terms energy: -101.242328 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -579.296635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.296635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.356783 (E_RNA) where: Base-Base interactions energy: -413.762 where: short stacking energy: -171.595 Base-Backbone interact. energy: -0.042 local terms energy: -165.552724 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -555.465094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664579 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.122 local terms energy: -155.331865 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -551.350347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556867 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.002 local terms energy: -155.933507 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.811594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032270 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.715731 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -527.502371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.502371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056189 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.002 local terms energy: -141.969940 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -46.378 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -496.491703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.491703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.202355 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -137.028 Base-Backbone interact. energy: 2.178 local terms energy: -135.714381 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -518.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.635288 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.002 local terms energy: -138.270725 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.753 (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: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -485.503307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.589262 (E_RNA) where: Base-Base interactions energy: -358.082 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.789 local terms energy: -128.062677 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -433.324671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.324671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.589840 (E_RNA) where: Base-Base interactions energy: -317.715 where: short stacking energy: -116.312 Base-Backbone interact. energy: -1.168 local terms energy: -116.707071 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -434.093794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.093794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.352417 (E_RNA) where: Base-Base interactions energy: -323.100 where: short stacking energy: -108.520 Base-Backbone interact. energy: 0.265 local terms energy: -111.517605 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -568.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452277 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.014 local terms energy: -165.939591 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.558 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -562.089654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.337221 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.293 local terms energy: -162.299315 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -549.923082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.923082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299873 (E_RNA) where: Base-Base interactions energy: -393.901 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.042 local terms energy: -156.356886 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -532.248920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.248920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447687 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.003 local terms energy: -147.238886 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -534.432723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.432723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.637648 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.124 local terms energy: -143.338678 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -46.498 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: 106 Temperature: 1.150000 Total energy: -489.586074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.586074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.387366 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -131.152 Base-Backbone interact. energy: -2.050 local terms energy: -123.947079 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.719 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -531.216117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.216117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.629299 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -153.150 Base-Backbone interact. energy: 0.862 local terms energy: -146.428711 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -479.821006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.821006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.283230 (E_RNA) where: Base-Base interactions energy: -353.283 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.622 local terms energy: -126.378346 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.989 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -471.611717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.611717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.134421 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -136.630 Base-Backbone interact. energy: 0.373 local terms energy: -119.949370 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.040 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -416.937478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.937478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.319297 (E_RNA) where: Base-Base interactions energy: -303.209 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.578 local terms energy: -114.532800 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -562.360278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722921 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.795 local terms energy: -161.504678 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -48.859 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: 107 Temperature: 0.950000 Total energy: -556.832406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057457 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.709 local terms energy: -161.843003 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.766 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -549.869452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176109 (E_RNA) where: Base-Base interactions energy: -392.131 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.259 local terms energy: -157.785732 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.010 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -546.064985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.368536 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.072 local terms energy: -154.279848 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -527.015273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.722781 (E_RNA) where: Base-Base interactions energy: -376.754 where: short stacking energy: -146.915 Base-Backbone interact. energy: -0.001 local terms energy: -150.967627 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -46.730 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -527.452763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.452763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.858527 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -148.216 Base-Backbone interact. energy: -0.148 local terms energy: -135.688286 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -44.760 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -468.507364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.947285 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -134.396 Base-Backbone interact. energy: -2.157 local terms energy: -115.000243 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -35.114 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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -496.160110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.428801 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.375 local terms energy: -133.310547 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -462.897837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.897837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.716839 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.398 local terms energy: -127.762140 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -421.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.259079 (E_RNA) where: Base-Base interactions energy: -311.673 where: short stacking energy: -106.481 Base-Backbone interact. energy: 0.098 local terms energy: -110.684155 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -562.415846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.415846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550966 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.000 local terms energy: -168.422079 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -540.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134489 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.002 local terms energy: -148.767864 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -43.830 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: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -555.164714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355130 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.001 local terms energy: -158.980961 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -546.947729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380191 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.046 local terms energy: -153.376676 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.100 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -539.734940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.734940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.858469 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.031 local terms energy: -145.459639 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -45.983 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -508.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.161663 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -139.411 Base-Backbone interact. energy: -0.055 local terms energy: -146.917188 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -513.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.914203 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.269 local terms energy: -136.721257 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -41.294 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: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -490.717280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.714182 (E_RNA) where: Base-Base interactions energy: -359.710 where: short stacking energy: -133.070 Base-Backbone interact. energy: 1.542 local terms energy: -134.554133 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -421.473763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.986124 (E_RNA) where: Base-Base interactions energy: -313.429 where: short stacking energy: -119.204 Base-Backbone interact. energy: 3.176 local terms energy: -113.732881 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -468.072592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.072592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.243686 (E_RNA) where: Base-Base interactions energy: -338.899 where: short stacking energy: -121.467 Base-Backbone interact. energy: 2.249 local terms energy: -131.594349 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.164 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -570.134535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.321792 (E_RNA) where: Base-Base interactions energy: -402.536 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.594 local terms energy: -167.191376 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.617 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -561.155268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.155268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.208488 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -160.939 Base-Backbone interact. energy: 0.348 local terms energy: -158.471734 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.053 (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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -546.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991041 (E_RNA) where: Base-Base interactions energy: -393.300 where: short stacking energy: -153.039 Base-Backbone interact. energy: -0.029 local terms energy: -154.452427 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -542.223163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430063 (E_RNA) where: Base-Base interactions energy: -398.370 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.001 local terms energy: -144.059193 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -44.937 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -551.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.099728 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.005 local terms energy: -157.485352 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -514.622843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.622843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.625719 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.442 local terms energy: -136.173758 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -510.243214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610890 (E_RNA) where: Base-Base interactions energy: -374.231 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.194 local terms energy: -136.796005 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.368 (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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -479.946859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.946859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.544462 (E_RNA) where: Base-Base interactions energy: -341.266 where: short stacking energy: -131.808 Base-Backbone interact. energy: 2.447 local terms energy: -141.725416 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -422.811031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.811031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.789806 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.867 local terms energy: -132.482336 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -461.934833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.934833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.123229 (E_RNA) where: Base-Base interactions energy: -353.878 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.221 local terms energy: -109.023738 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -13.320 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -576.700516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.700516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780855 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -163.561 Base-Backbone interact. energy: 0.074 local terms energy: -159.844721 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -563.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.837442 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.006 local terms energy: -153.601170 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.889 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: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -543.467488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.467488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.653820 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.167 local terms energy: -151.102949 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -548.788485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.788485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.173051 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.565 local terms energy: -150.101001 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -540.096913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.096913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.448151 (E_RNA) where: Base-Base interactions energy: -394.377 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.002 local terms energy: -146.069215 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.875 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -517.218254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.218254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769306 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.506 local terms energy: -152.893895 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -522.994619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.994619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506456 (E_RNA) where: Base-Base interactions energy: -375.601 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.077 local terms energy: -147.979004 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -474.828240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.828240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.852893 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -134.188 Base-Backbone interact. energy: 3.537 local terms energy: -112.964110 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -478.027667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.705623 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -130.503 Base-Backbone interact. energy: 2.194 local terms energy: -116.459366 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -34.821 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -415.777129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.777129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.082941 (E_RNA) where: Base-Base interactions energy: -296.155 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.150 local terms energy: -120.778014 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -562.763333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047613 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -156.608 Base-Backbone interact. energy: -0.014 local terms energy: -161.405464 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -561.331517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.557594 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.003 local terms energy: -161.350879 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -555.562248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.889391 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.001 local terms energy: -161.569703 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -49.223 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.157927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382816 (E_RNA) where: Base-Base interactions energy: -404.186 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.006 local terms energy: -143.191012 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -541.069115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.070217 (E_RNA) where: Base-Base interactions energy: -396.557 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.252 local terms energy: -145.442848 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -536.407757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.312693 (E_RNA) where: Base-Base interactions energy: -387.014 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.304 local terms energy: -149.995443 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -505.685819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.685819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906553 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.158 local terms energy: -139.387422 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -462.290404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.290404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052221 (E_RNA) where: Base-Base interactions energy: -344.272 where: short stacking energy: -123.152 Base-Backbone interact. energy: 1.163 local terms energy: -119.943289 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -458.451723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.451723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.144372 (E_RNA) where: Base-Base interactions energy: -331.062 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.436 local terms energy: -127.645750 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -415.272349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.272349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.033623 (E_RNA) where: Base-Base interactions energy: -305.552 where: short stacking energy: -114.177 Base-Backbone interact. energy: -0.716 local terms energy: -113.765483 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -568.919143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.919143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035007 (E_RNA) where: Base-Base interactions energy: -409.295 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.005 local terms energy: -159.735378 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.600 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: 112 Temperature: 0.950000 Total energy: -560.666057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859367 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.575 local terms energy: -153.258005 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.807 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: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -558.544133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.544133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879320 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.015 local terms energy: -161.563441 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -546.680699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031145 (E_RNA) where: Base-Base interactions energy: -397.960 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.000 local terms energy: -149.071208 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -46.916 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: 112 Temperature: 1.100000 Total energy: -538.367377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.367377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.773664 (E_RNA) where: Base-Base interactions energy: -389.314 where: short stacking energy: -154.121 Base-Backbone interact. energy: -0.004 local terms energy: -149.454847 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -522.302935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480060 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.103 local terms energy: -144.400332 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -43.059 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -504.670811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.670811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.012424 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -136.774 Base-Backbone interact. energy: -0.224 local terms energy: -137.250862 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -471.636758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.636758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.161435 (E_RNA) where: Base-Base interactions energy: -340.164 where: short stacking energy: -130.834 Base-Backbone interact. energy: 0.311 local terms energy: -133.720736 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -452.692966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.692966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.611803 (E_RNA) where: Base-Base interactions energy: -337.593 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.955 local terms energy: -116.063979 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -419.835974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.835974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.410449 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.846 local terms energy: -108.402864 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -566.602843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.602843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.667199 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.577 local terms energy: -162.369978 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -48.206 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -565.491557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572340 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.000 local terms energy: -161.694478 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.187 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: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -559.402330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986443 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.322 local terms energy: -160.455795 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -544.485906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.485906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909078 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.004 local terms energy: -150.865183 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -543.577878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031763 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.004 local terms energy: -144.953166 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.611837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.611837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.740287 (E_RNA) where: Base-Base interactions energy: -390.616 where: short stacking energy: -153.896 Base-Backbone interact. energy: 1.704 local terms energy: -144.828583 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -43.942 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -496.469258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.469258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.881155 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.401 local terms energy: -129.969443 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -480.173667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.702965 (E_RNA) where: Base-Base interactions energy: -342.162 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.212 local terms energy: -139.328418 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -35.504 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: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -464.097841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.097841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.645718 (E_RNA) where: Base-Base interactions energy: -334.359 where: short stacking energy: -119.511 Base-Backbone interact. energy: -0.130 local terms energy: -130.157329 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -36.091 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -443.644333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.644333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.780216 (E_RNA) where: Base-Base interactions energy: -332.467 where: short stacking energy: -115.131 Base-Backbone interact. energy: 1.132 local terms energy: -113.445235 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -567.173201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319310 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.683 local terms energy: -158.924671 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -563.359406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.359406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682149 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.021 local terms energy: -156.534022 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -558.257001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.461814 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.002 local terms energy: -151.830522 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -548.320229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.525754 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -153.334 Base-Backbone interact. energy: -0.328 local terms energy: -155.526208 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.087 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -549.712292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143293 (E_RNA) where: Base-Base interactions energy: -386.196 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.001 local terms energy: -163.946331 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -530.123252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.248908 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.577 local terms energy: -138.363577 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -44.392 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -505.616669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.616669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137914 (E_RNA) where: Base-Base interactions energy: -369.874 where: short stacking energy: -140.830 Base-Backbone interact. energy: 3.231 local terms energy: -139.495388 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.245 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -474.210453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.210453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.882808 (E_RNA) where: Base-Base interactions energy: -348.530 where: short stacking energy: -126.133 Base-Backbone interact. energy: -0.693 local terms energy: -125.774548 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -448.999441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.315953 (E_RNA) where: Base-Base interactions energy: -328.581 where: short stacking energy: -125.104 Base-Backbone interact. energy: 0.559 local terms energy: -123.294245 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -440.425148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.425148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.200170 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -121.195 Base-Backbone interact. energy: 0.681 local terms energy: -111.414112 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -562.730320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943920 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.719 local terms energy: -158.330415 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -50.180 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: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -571.809065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.809065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975306 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -163.004 Base-Backbone interact. energy: 0.292 local terms energy: -166.195841 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -551.065260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.547510 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -153.887 Base-Backbone interact. energy: -0.683 local terms energy: -160.089989 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -550.708993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953944 (E_RNA) where: Base-Base interactions energy: -387.977 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.261 local terms energy: -162.716044 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -49.367 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -538.479461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.631891 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.041 local terms energy: -141.952984 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -48.185 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -529.912682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.912682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211013 (E_RNA) where: Base-Base interactions energy: -371.831 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.601 local terms energy: -157.779291 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.660 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -487.525751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.981184 (E_RNA) where: Base-Base interactions energy: -349.143 where: short stacking energy: -129.140 Base-Backbone interact. energy: 0.114 local terms energy: -138.952491 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.905 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -482.047177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.047177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308050 (E_RNA) where: Base-Base interactions energy: -356.224 where: short stacking energy: -136.001 Base-Backbone interact. energy: 1.410 local terms energy: -128.041124 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -440.376790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.376790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.123464 (E_RNA) where: Base-Base interactions energy: -322.659 where: short stacking energy: -116.015 Base-Backbone interact. energy: 1.572 local terms energy: -121.036268 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -441.533546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.533546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.350365 (E_RNA) where: Base-Base interactions energy: -324.606 where: short stacking energy: -126.700 Base-Backbone interact. energy: 1.665 local terms energy: -120.409320 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -571.535846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601236 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -164.770 Base-Backbone interact. energy: 0.227 local terms energy: -160.082957 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -573.570809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717951 (E_RNA) where: Base-Base interactions energy: -403.549 where: short stacking energy: -160.857 Base-Backbone interact. energy: 1.676 local terms energy: -171.845152 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -542.713340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041325 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.216 local terms energy: -151.511539 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.265 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -538.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133547 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.017 local terms energy: -154.747493 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -543.577182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737277 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.486 local terms energy: -144.836905 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -46.236 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: 116 Temperature: 1.150000 Total energy: -534.589509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.589509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842492 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -151.138 Base-Backbone interact. energy: 0.296 local terms energy: -142.331375 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -505.934983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.116532 (E_RNA) where: Base-Base interactions energy: -372.144 where: short stacking energy: -135.699 Base-Backbone interact. energy: 0.193 local terms energy: -134.259203 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -484.046821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.046821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.881936 (E_RNA) where: Base-Base interactions energy: -351.315 where: short stacking energy: -135.872 Base-Backbone interact. energy: -0.589 local terms energy: -133.318987 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -462.815741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.815741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.629744 (E_RNA) where: Base-Base interactions energy: -338.166 where: short stacking energy: -129.147 Base-Backbone interact. energy: 0.838 local terms energy: -126.301472 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -38.519 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: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -430.107974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.107974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368122 (E_RNA) where: Base-Base interactions energy: -321.331 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.163 local terms energy: -110.874803 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -562.958601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290203 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.240 local terms energy: -160.550843 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -568.525112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.525112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694606 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -159.415824 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.368 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: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -554.619379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631742 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.000 local terms energy: -157.629460 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 1.012 (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: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -559.968209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.302418 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.006 local terms energy: -156.778018 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -542.660776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153913 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -153.431 Base-Backbone interact. energy: -0.001 local terms energy: -157.190700 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.739 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -528.767885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.767885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.958499 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.003 local terms energy: -146.915369 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.121 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -504.307035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.702480 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.306 local terms energy: -128.963132 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -38.155 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -455.849746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.849746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.615182 (E_RNA) where: Base-Base interactions energy: -336.263 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.207 local terms energy: -121.144675 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -463.444971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.444971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.989398 (E_RNA) where: Base-Base interactions energy: -354.015 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.102 local terms energy: -109.872139 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.388 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -435.709451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.709451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269545 (E_RNA) where: Base-Base interactions energy: -316.764 where: short stacking energy: -110.846 Base-Backbone interact. energy: 0.596 local terms energy: -120.101413 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -28.743 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -570.563652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.563652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806018 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.003 local terms energy: -166.353586 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.500 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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -562.005874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.005874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.306834 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.033 local terms energy: -156.930879 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.654 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -551.220612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.495630 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -156.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.504865 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -543.944106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258199 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.240 local terms energy: -142.298059 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.636 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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -536.912628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164023 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.293 local terms energy: -153.124143 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -43.129 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -525.658735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.658735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998699 (E_RNA) where: Base-Base interactions energy: -371.353 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.057 local terms energy: -155.170778 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.340 (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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -498.150433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.150433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.522680 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -135.783 Base-Backbone interact. energy: -0.288 local terms energy: -134.320215 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -42.412 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: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -483.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.439094 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -135.781 Base-Backbone interact. energy: 0.194 local terms energy: -128.054435 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -40.229 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -457.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.843644 (E_RNA) where: Base-Base interactions energy: -326.127 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.814 local terms energy: -131.902437 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -430.950276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.950276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.496425 (E_RNA) where: Base-Base interactions energy: -319.454 where: short stacking energy: -126.915 Base-Backbone interact. energy: 2.205 local terms energy: -119.247314 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 5.546 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -575.582965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.582965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.772564 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -166.485 Base-Backbone interact. energy: -0.003 local terms energy: -162.598446 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -47.691 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: 119 Temperature: 0.950000 Total energy: -569.300881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517157 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.412 local terms energy: -168.780133 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.928 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: 119 Temperature: 1.000000 Total energy: -558.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750023 (E_RNA) where: Base-Base interactions energy: -391.682 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.192 local terms energy: -166.876129 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.947290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662709 (E_RNA) where: Base-Base interactions energy: -388.798 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.072 local terms energy: -157.792499 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -42.912 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -547.815139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.815139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029535 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.176 local terms energy: -153.724557 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -504.038395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.038395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478454 (E_RNA) where: Base-Base interactions energy: -362.772 where: short stacking energy: -134.247 Base-Backbone interact. energy: -0.294 local terms energy: -141.604874 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.561460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241659 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.004 local terms energy: -151.757538 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -464.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.294373 (E_RNA) where: Base-Base interactions energy: -349.142 where: short stacking energy: -128.427 Base-Backbone interact. energy: 1.051 local terms energy: -117.203307 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -36.556 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -459.567506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.567506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.519162 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -128.526 Base-Backbone interact. energy: -1.166 local terms energy: -129.282781 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -442.264558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.716247 (E_RNA) where: Base-Base interactions energy: -335.061 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.735 local terms energy: -107.919655 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -562.787288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.787288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945495 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.172 local terms energy: -163.641723 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -558.091074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564086 (E_RNA) where: Base-Base interactions energy: -395.941 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.001 local terms energy: -162.622959 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -45.653 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: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -563.671690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.904632 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.004 local terms energy: -162.309892 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -559.723319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023377 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.123 local terms energy: -158.575850 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -536.037084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.037084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254165 (E_RNA) where: Base-Base interactions energy: -391.174 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.005 local terms energy: -146.294036 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.217 (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: 120 Temperature: 1.150000 Total energy: -495.552478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.879948 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -129.835 Base-Backbone interact. energy: -0.276 local terms energy: -130.763340 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -519.975767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.975767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280319 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.159 local terms energy: -136.449220 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -43.101 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -459.105399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.105399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.103307 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -117.333 Base-Backbone interact. energy: 0.592 local terms energy: -130.181384 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -475.933094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.933094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.534882 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -128.372 Base-Backbone interact. energy: 2.021 local terms energy: -123.877557 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -32.998 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -448.780258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.305884 (E_RNA) where: Base-Base interactions energy: -331.402 where: short stacking energy: -126.695 Base-Backbone interact. energy: -0.418 local terms energy: -118.485560 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -567.909979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.909979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106356 (E_RNA) where: Base-Base interactions energy: -403.336 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.411 local terms energy: -164.471585 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -566.709088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991866 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -156.020 Base-Backbone interact. energy: 0.792 local terms energy: -163.691912 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -551.595897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999382 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.003 local terms energy: -158.194077 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.404 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -544.410240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610704 (E_RNA) where: Base-Base interactions energy: -386.929 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.004 local terms energy: -157.677944 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -46.500 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -525.750429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.158118 (E_RNA) where: Base-Base interactions energy: -377.938 where: short stacking energy: -143.788 Base-Backbone interact. energy: -0.743 local terms energy: -147.618707 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.664750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258106 (E_RNA) where: Base-Base interactions energy: -383.189 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.005 local terms energy: -146.064080 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -46.823 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -477.125720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.125720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.366810 (E_RNA) where: Base-Base interactions energy: -346.238 where: short stacking energy: -132.262 Base-Backbone interact. energy: -0.250 local terms energy: -130.878657 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.160 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -461.264807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.264807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.375846 (E_RNA) where: Base-Base interactions energy: -341.545 where: short stacking energy: -132.449 Base-Backbone interact. energy: 0.501 local terms energy: -122.331761 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -469.836198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.836198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.621012 (E_RNA) where: Base-Base interactions energy: -341.513 where: short stacking energy: -128.422 Base-Backbone interact. energy: 1.017 local terms energy: -130.125032 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -37.624 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -446.673085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.673085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.749988 (E_RNA) where: Base-Base interactions energy: -325.980 where: short stacking energy: -122.300 Base-Backbone interact. energy: -0.096 local terms energy: -122.818445 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -569.418912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.505685 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.002 local terms energy: -163.045070 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -562.310064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554274 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.015 local terms energy: -166.089677 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -47.729 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: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -562.168484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.505540 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.004 local terms energy: -162.369664 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -544.994686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.281927 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.001 local terms energy: -153.520139 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -538.842966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028706 (E_RNA) where: Base-Base interactions energy: -374.046 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.056 local terms energy: -164.927255 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -511.760557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.068686 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.282 local terms energy: -130.731769 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -493.372849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.372849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.823687 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -133.635 Base-Backbone interact. energy: -1.212 local terms energy: -141.202427 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -488.354637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.354637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754512 (E_RNA) where: Base-Base interactions energy: -366.749 where: short stacking energy: -134.489 Base-Backbone interact. energy: 0.374 local terms energy: -122.379237 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -41.969 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -459.247858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.247858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022191 (E_RNA) where: Base-Base interactions energy: -322.857 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.235 local terms energy: -136.930242 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -396.637214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.637214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.933282 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -106.765 Base-Backbone interact. energy: -0.170 local terms energy: -124.175961 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -564.520751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.606161 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.412 local terms energy: -166.290918 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -568.960625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.960625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288343 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.059 local terms energy: -160.168546 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -544.892418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.892418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.323563 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.758 local terms energy: -156.599191 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -539.130354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.130354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.503446 (E_RNA) where: Base-Base interactions energy: -385.442 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.015 local terms energy: -154.046706 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -46.265 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -544.230692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988966 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.287 local terms energy: -158.397662 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -537.934913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.191104 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.790 local terms energy: -149.676451 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -475.638871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.202876 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.393 local terms energy: -133.342920 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -494.644834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.644834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369949 (E_RNA) where: Base-Base interactions energy: -354.488 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.795 local terms energy: -140.411656 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -433.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420977 (E_RNA) where: Base-Base interactions energy: -311.748 where: short stacking energy: -117.385 Base-Backbone interact. energy: -0.259 local terms energy: -122.413990 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -436.345762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.345762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.217523 (E_RNA) where: Base-Base interactions energy: -325.864 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.270 local terms energy: -112.083269 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -25.095 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -570.235994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404009 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.058 local terms energy: -162.143008 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -557.107893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342513 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.004 local terms energy: -166.831519 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -557.761930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.761930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860871 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.007 local terms energy: -157.905959 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -544.732035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956002 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.002 local terms energy: -160.434162 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -549.286769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.370959 (E_RNA) where: Base-Base interactions energy: -392.881 where: short stacking energy: -154.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.660931 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -527.573083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.573083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.178786 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.577 local terms energy: -152.786294 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -484.064762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061977 (E_RNA) where: Base-Base interactions energy: -356.896 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.461 local terms energy: -127.705253 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -489.094664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.094664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.737161 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.688 local terms energy: -135.082185 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -440.059714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.059714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.423398 (E_RNA) where: Base-Base interactions energy: -320.129 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.123 local terms energy: -121.171496 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -409.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.124577 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -109.490 Base-Backbone interact. energy: -0.103 local terms energy: -110.435442 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 5.807 (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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -562.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.437596 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.011 local terms energy: -160.212615 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -50.361 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: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -559.798562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039927 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.280 local terms energy: -159.484666 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -557.261386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303223 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.274099 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.657 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: 125 Temperature: 1.050000 Total energy: -544.354400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.354400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676215 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -153.839 Base-Backbone interact. energy: -0.001 local terms energy: -150.608566 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -529.965141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.965141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455753 (E_RNA) where: Base-Base interactions energy: -385.044 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.587 local terms energy: -144.824269 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -45.234 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -525.570262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740235 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -145.198 Base-Backbone interact. energy: -0.025 local terms energy: -142.132076 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -501.222881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.222881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.431948 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.145 local terms energy: -131.214634 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.681 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -492.037711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.037711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.531566 (E_RNA) where: Base-Base interactions energy: -355.901 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.299 local terms energy: -136.331850 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -39.043 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -435.532878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.847210 (E_RNA) where: Base-Base interactions energy: -316.767 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.595 local terms energy: -122.484885 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -399.067574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.067574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.466101 (E_RNA) where: Base-Base interactions energy: -290.567 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.251 local terms energy: -111.648254 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -569.132400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225333 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -166.220 Base-Backbone interact. energy: -1.214 local terms energy: -163.615451 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -553.863042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.863042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984111 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.003 local terms energy: -156.715013 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -550.875821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.235051 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.001 local terms energy: -150.922054 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.422 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: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -554.231033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.231033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.375813 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.011 local terms energy: -153.215564 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -48.558 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -528.954916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.137799 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -150.002 Base-Backbone interact. energy: -0.185 local terms energy: -135.236769 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -508.888218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.492503 (E_RNA) where: Base-Base interactions energy: -373.718 where: short stacking energy: -145.039 Base-Backbone interact. energy: -0.132 local terms energy: -135.642140 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.702 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: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -495.573455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.240844 (E_RNA) where: Base-Base interactions energy: -364.069 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.410 local terms energy: -131.761410 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -42.329 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -460.581593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968900 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -129.554 Base-Backbone interact. energy: 0.719 local terms energy: -117.345335 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -428.710201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.710201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.806686 (E_RNA) where: Base-Base interactions energy: -308.462 where: short stacking energy: -121.502 Base-Backbone interact. energy: -0.127 local terms energy: -123.217986 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -413.942169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.942169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.571144 (E_RNA) where: Base-Base interactions energy: -291.818 where: short stacking energy: -111.237 Base-Backbone interact. energy: -0.911 local terms energy: -126.841932 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.264604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.468046 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.122 local terms energy: -158.713728 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -562.770657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.006937 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.001 local terms energy: -169.171599 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.717 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: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -554.328460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577283 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.003 local terms energy: -155.750603 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -543.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139802 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -159.921 Base-Backbone interact. energy: -0.004 local terms energy: -152.986292 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -542.163645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275570 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.199 local terms energy: -146.508663 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -514.854139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.854139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.859582 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.343 local terms energy: -143.427236 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -508.266445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.266445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.908824 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -139.218 Base-Backbone interact. energy: -0.241 local terms energy: -144.698585 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -476.676256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.676256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.448948 (E_RNA) where: Base-Base interactions energy: -359.850 where: short stacking energy: -136.892 Base-Backbone interact. energy: 0.870 local terms energy: -119.238139 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -487.910414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191064 (E_RNA) where: Base-Base interactions energy: -350.029 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.111 local terms energy: -139.050990 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -434.851896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.851896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.228986 (E_RNA) where: Base-Base interactions energy: -314.667 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.798 local terms energy: -121.467104 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -576.730289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871246 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.001 local terms energy: -164.534266 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -557.514107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.906244 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.224410 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -548.989494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187430 (E_RNA) where: Base-Base interactions energy: -395.118 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.000 local terms energy: -155.011866 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -543.279072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.653667 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.753 local terms energy: -146.036212 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -46.544 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -536.489163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.489163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.945953 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.012 local terms energy: -151.834724 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -46.788 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: 128 Temperature: 1.150000 Total energy: -508.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787691 (E_RNA) where: Base-Base interactions energy: -372.311 where: short stacking energy: -141.122 Base-Backbone interact. energy: -0.689 local terms energy: -136.410089 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.960271 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.478 local terms energy: -149.694504 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -493.007649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.007649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.385940 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -135.199 Base-Backbone interact. energy: 2.890 local terms energy: -136.037254 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -36.015 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -464.166504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.624448 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.246 local terms energy: -125.326335 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 2.458 (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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -429.190483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.190483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.315669 (E_RNA) where: Base-Base interactions energy: -311.214 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.128 local terms energy: -119.973639 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -573.098775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.098775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583338 (E_RNA) where: Base-Base interactions energy: -403.687 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.050 local terms energy: -169.846368 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -554.395159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.395159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528019 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -153.414 Base-Backbone interact. energy: 0.139 local terms energy: -156.867583 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -559.700506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752210 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.300 local terms energy: -162.834668 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -48.462 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: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -542.262196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.262196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493614 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.016 local terms energy: -146.206546 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -551.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.940499 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.280 local terms energy: -158.583416 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -526.357358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.357358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675572 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.102 local terms energy: -143.896963 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -500.729498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.512648 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.541 local terms energy: -131.454294 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -488.656422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.656422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082908 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.003 local terms energy: -129.656974 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -476.154673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.154673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.055928 (E_RNA) where: Base-Base interactions energy: -351.060 where: short stacking energy: -137.447 Base-Backbone interact. energy: -1.059 local terms energy: -124.936958 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -439.601498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.601498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998114 (E_RNA) where: Base-Base interactions energy: -328.788 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.014 local terms energy: -115.195985 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -566.205283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.652223 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.000 local terms energy: -165.412679 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -558.997059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.997059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.366603 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.281 local terms energy: -156.157190 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -548.195725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.195725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.378876 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.016 local terms energy: -149.673146 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -45.964 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: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -542.108855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.236426 (E_RNA) where: Base-Base interactions energy: -386.130 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.016 local terms energy: -156.524994 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -535.485690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.485690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592914 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.011 local terms energy: -144.514984 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -530.690201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945899 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -146.518 Base-Backbone interact. energy: 0.215 local terms energy: -147.655171 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.017109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.249535 (E_RNA) where: Base-Base interactions energy: -367.737 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.079 local terms energy: -146.433315 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -43.153 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -495.699952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.699952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.135193 (E_RNA) where: Base-Base interactions energy: -372.795 where: short stacking energy: -139.363 Base-Backbone interact. energy: -0.325 local terms energy: -123.283710 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -467.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.683532 (E_RNA) where: Base-Base interactions energy: -338.538 where: short stacking energy: -134.262 Base-Backbone interact. energy: 1.599 local terms energy: -132.744663 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -405.190847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.190847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.263738 (E_RNA) where: Base-Base interactions energy: -296.619 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.104 local terms energy: -112.749266 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 4.073 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -571.634797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721002 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -164.314 Base-Backbone interact. energy: -0.266 local terms energy: -160.415165 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -550.964200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.964200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157760 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.076 local terms energy: -147.611541 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.575 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -554.645518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.645518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.901166 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.004 local terms energy: -157.492430 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.973 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: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -555.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.506272 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.400 local terms energy: -159.637510 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -539.193500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.193500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.427035 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.021 local terms energy: -147.939827 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -44.858 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -522.926967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.926967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.428190 (E_RNA) where: Base-Base interactions energy: -385.799 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.267 local terms energy: -137.471478 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -518.146352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.146352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.490154 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -147.577 Base-Backbone interact. energy: 0.555 local terms energy: -138.310291 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -42.488 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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -486.034519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.034519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.419929 (E_RNA) where: Base-Base interactions energy: -355.616 where: short stacking energy: -127.028 Base-Backbone interact. energy: 3.046 local terms energy: -133.849493 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -31.505 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -479.109701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853496 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -125.766 Base-Backbone interact. energy: 0.207 local terms energy: -131.129019 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -422.985951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.985951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.477226 (E_RNA) where: Base-Base interactions energy: -319.043 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.297 local terms energy: -107.137007 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -561.615115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.615115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.856286 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.008 local terms energy: -155.458377 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -551.598029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.598029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714872 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.019 local terms energy: -162.066146 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -549.660723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.660723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745779 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.890 local terms energy: -148.939169 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -47.395 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: 132 Temperature: 1.050000 Total energy: -548.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.500320 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.007 local terms energy: -162.635718 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -538.934575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.934575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103988 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.224 local terms energy: -161.809426 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.220 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -522.469854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.687488 (E_RNA) where: Base-Base interactions energy: -382.277 where: short stacking energy: -147.362 Base-Backbone interact. energy: -0.204 local terms energy: -140.206987 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -41.808 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -463.844091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.844091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.164094 (E_RNA) where: Base-Base interactions energy: -339.330 where: short stacking energy: -124.068 Base-Backbone interact. energy: 6.083 local terms energy: -132.507049 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -521.879166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.238463 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.066 local terms energy: -149.510587 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -487.693484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.693484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.075578 (E_RNA) where: Base-Base interactions energy: -352.639 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.397 local terms energy: -136.040093 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -452.191591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.191591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.096358 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -120.515 Base-Backbone interact. energy: 0.596 local terms energy: -121.419194 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -561.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190874 (E_RNA) where: Base-Base interactions energy: -395.374 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.204 local terms energy: -166.960495 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -557.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.810404 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.240 local terms energy: -156.822437 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -539.910501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.910501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357203 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.030 local terms energy: -151.973068 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -547.056442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.056442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557408 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.044 local terms energy: -156.289252 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -535.056557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603279 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.246 local terms energy: -150.353486 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -528.816128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.816128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406133 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.218 local terms energy: -149.552474 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -474.991394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.991394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.316173 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -140.603 Base-Backbone interact. energy: 2.019 local terms energy: -117.835989 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -491.175592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.175592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862238 (E_RNA) where: Base-Base interactions energy: -358.864 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.815 local terms energy: -132.183343 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -495.932848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.093780 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.017 local terms energy: -134.060885 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -44.222 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: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -392.490986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.906387 (E_RNA) where: Base-Base interactions energy: -288.413 where: short stacking energy: -112.859 Base-Backbone interact. energy: 0.482 local terms energy: -113.975634 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 9.415 (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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -562.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904177 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.028 local terms energy: -159.430581 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -542.893520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.086563 (E_RNA) where: Base-Base interactions energy: -394.156 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.008 local terms energy: -152.260038 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -552.207088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.207088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379309 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.005 local terms energy: -152.093261 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.318 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -550.591300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854379 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.212 local terms energy: -148.594120 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -48.231 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -547.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623918 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.187291 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -520.644682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.644682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111434 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -143.485 Base-Backbone interact. energy: -0.003 local terms energy: -144.290251 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.540 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -488.954033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.954033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.901722 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -134.908 Base-Backbone interact. energy: 0.964 local terms energy: -126.986066 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -480.819479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.819479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.049047 (E_RNA) where: Base-Base interactions energy: -352.644 where: short stacking energy: -129.680 Base-Backbone interact. energy: -1.258 local terms energy: -127.146900 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -38.994 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: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -480.701583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.332411 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.009 local terms energy: -137.030528 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -433.037655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.504972 (E_RNA) where: Base-Base interactions energy: -318.761 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.036 local terms energy: -116.707756 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -565.706398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.335909 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.005 local terms energy: -169.401136 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.607 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: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -557.041985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216502 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.074 local terms energy: -162.308601 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -543.199684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.199684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266202 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.545 local terms energy: -152.012563 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -549.389143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723724 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -153.298 Base-Backbone interact. energy: -0.001 local terms energy: -155.589756 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -537.195462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380532 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.238 local terms energy: -147.649296 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -531.729851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.729851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421351 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.005 local terms energy: -148.707540 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -48.302 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -475.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.584891 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -127.565 Base-Backbone interact. energy: 2.489 local terms energy: -131.393838 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -487.411232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.411232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528517 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.421 local terms energy: -133.522659 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -39.728 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: 135 Temperature: 1.300000 Total energy: -490.271987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.634314 (E_RNA) where: Base-Base interactions energy: -355.296 where: short stacking energy: -138.261 Base-Backbone interact. energy: 2.069 local terms energy: -137.407640 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -40.572 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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -432.691151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.691151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.790994 (E_RNA) where: Base-Base interactions energy: -299.511 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.021 local terms energy: -135.259794 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -563.814905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242726 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.007 local terms energy: -165.803367 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.801 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: 136 Temperature: 0.950000 Total energy: -557.741061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.741061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129365 (E_RNA) where: Base-Base interactions energy: -398.459 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.138 local terms energy: -159.533114 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.306 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -560.792673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.792673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923689 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.001 local terms energy: -168.462269 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -538.036860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.227736 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -142.861 Base-Backbone interact. energy: -0.135 local terms energy: -151.503320 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -46.765 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.400052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597472 (E_RNA) where: Base-Base interactions energy: -391.056 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.001 local terms energy: -143.541090 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -516.057038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.057038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.215692 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -145.482 Base-Backbone interact. energy: -0.006 local terms energy: -134.350398 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -494.321157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.321157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545236 (E_RNA) where: Base-Base interactions energy: -358.734 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.577 local terms energy: -135.233738 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -38.174 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -470.290842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.290842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.947037 (E_RNA) where: Base-Base interactions energy: -346.280 where: short stacking energy: -133.190 Base-Backbone interact. energy: 0.460 local terms energy: -129.235331 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -470.289579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.099513 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -128.205 Base-Backbone interact. energy: 0.964 local terms energy: -117.331306 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -35.933 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: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -454.661350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988857 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.134 local terms energy: -120.618734 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -32.910 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -569.602427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.602427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.778523 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.005 local terms energy: -167.235361 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -570.043019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.043019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.159121 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.012 local terms energy: -167.281193 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.657 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: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -555.665286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.799879 (E_RNA) where: Base-Base interactions energy: -395.039 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.054 local terms energy: -160.706685 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.680 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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -540.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226942 (E_RNA) where: Base-Base interactions energy: -384.072 where: short stacking energy: -147.492 Base-Backbone interact. energy: 1.287 local terms energy: -158.441215 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.287 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: 137 Temperature: 1.100000 Total energy: -537.700634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.700634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.131651 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.598 local terms energy: -138.688373 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.431 (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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -480.240954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.240954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.163945 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.288 local terms energy: -129.479345 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -528.978165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.978165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279936 (E_RNA) where: Base-Base interactions energy: -392.696 where: short stacking energy: -147.149 Base-Backbone interact. energy: -0.027 local terms energy: -136.816920 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -472.120772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.120772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.607911 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -128.714 Base-Backbone interact. energy: 1.068 local terms energy: -129.990941 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -468.391103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.391103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550275 (E_RNA) where: Base-Base interactions energy: -348.400 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.043 local terms energy: -121.704392 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 1.159 (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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -441.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.997432 (E_RNA) where: Base-Base interactions energy: -334.432 where: short stacking energy: -125.838 Base-Backbone interact. energy: 0.886 local terms energy: -108.451696 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -33.787 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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -568.548186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.548186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562541 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.029 local terms energy: -157.708022 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -47.624 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -562.576017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.576017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.945763 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -155.620 Base-Backbone interact. energy: 0.778 local terms energy: -167.238694 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -552.189932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.356610 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.003 local terms energy: -157.672744 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -541.631365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757149 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.002 local terms energy: -158.969350 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -544.409879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960729 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -148.224 Base-Backbone interact. energy: -0.598 local terms energy: -159.849096 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -475.337328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.337328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.600606 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.566 local terms energy: -133.311298 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -511.742577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.742577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.516850 (E_RNA) where: Base-Base interactions energy: -376.752 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.026 local terms energy: -135.738574 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -475.151495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.151495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.204273 (E_RNA) where: Base-Base interactions energy: -343.656 where: short stacking energy: -126.219 Base-Backbone interact. energy: 0.429 local terms energy: -134.005081 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -465.083451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.083451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.745473 (E_RNA) where: Base-Base interactions energy: -341.170 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.518 local terms energy: -126.093238 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -452.163189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.163189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748336 (E_RNA) where: Base-Base interactions energy: -324.465 where: short stacking energy: -124.936 Base-Backbone interact. energy: -0.242 local terms energy: -129.042128 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -567.145499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.178730 (E_RNA) where: Base-Base interactions energy: -405.790 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.007 local terms energy: -162.149970 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -553.512226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674749 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.077 local terms energy: -142.254154 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -45.728 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -548.283704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.283704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412525 (E_RNA) where: Base-Base interactions energy: -392.830 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.009 local terms energy: -155.573525 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -559.219752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737025 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.011 local terms energy: -156.884979 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -45.831 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -541.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.158337 (E_RNA) where: Base-Base interactions energy: -390.000 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.245 local terms energy: -151.913347 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -524.486386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.129209 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.285 local terms energy: -146.504016 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -471.064477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.619740 (E_RNA) where: Base-Base interactions energy: -351.255 where: short stacking energy: -132.102 Base-Backbone interact. energy: -0.371 local terms energy: -119.994093 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -465.772967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.772967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647824 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -127.092 Base-Backbone interact. energy: 2.793 local terms energy: -119.377514 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -458.911425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.911425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.645553 (E_RNA) where: Base-Base interactions energy: -348.614 where: short stacking energy: -126.063 Base-Backbone interact. energy: 0.644 local terms energy: -111.674902 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -443.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.524141 (E_RNA) where: Base-Base interactions energy: -332.648 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.162 local terms energy: -112.714586 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 2.276 (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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -569.906665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164585 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.007 local terms energy: -162.082699 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -556.094908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.094908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157135 (E_RNA) where: Base-Base interactions energy: -398.242 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.020 local terms energy: -157.894674 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -555.358903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771485 (E_RNA) where: Base-Base interactions energy: -395.679 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.002 local terms energy: -160.090145 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -537.177886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622536 (E_RNA) where: Base-Base interactions energy: -387.716 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.139 local terms energy: -150.349276 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -539.711902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.711902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899482 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.041 local terms energy: -155.133073 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -526.687597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.687597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880352 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.174 local terms energy: -149.412114 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -475.087078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.087078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.675870 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -131.395 Base-Backbone interact. energy: -1.108 local terms energy: -124.182907 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -35.403 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: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -468.744840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.744840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.402414 (E_RNA) where: Base-Base interactions energy: -350.762 where: short stacking energy: -127.749 Base-Backbone interact. energy: -0.064 local terms energy: -118.576821 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.904 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -450.366231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.366231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.229403 (E_RNA) where: Base-Base interactions energy: -336.383 where: short stacking energy: -127.387 Base-Backbone interact. energy: -0.108 local terms energy: -116.738092 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -454.846202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.846202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.763437 (E_RNA) where: Base-Base interactions energy: -335.356 where: short stacking energy: -120.516 Base-Backbone interact. energy: 0.472 local terms energy: -121.879694 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -564.519584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773993 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.023 local terms energy: -163.653422 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -568.571934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193653 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.077 local terms energy: -170.265240 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.635 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: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -550.318024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387807 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.002 local terms energy: -153.092589 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -542.849210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943135 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.086 local terms energy: -151.980139 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -43.847 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -541.532275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.817391 (E_RNA) where: Base-Base interactions energy: -384.692 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.093 local terms energy: -157.226310 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -527.080195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.080195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.581826 (E_RNA) where: Base-Base interactions energy: -376.696 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.719 local terms energy: -151.064618 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -472.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421831 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.027 local terms energy: -127.881865 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -478.066953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.066953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.468596 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.539 local terms energy: -131.368987 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -460.359804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.359804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.495201 (E_RNA) where: Base-Base interactions energy: -332.203 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.140 local terms energy: -132.152022 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -450.738729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.738729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.494919 (E_RNA) where: Base-Base interactions energy: -324.907 where: short stacking energy: -125.181 Base-Backbone interact. energy: 2.642 local terms energy: -129.229624 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -30.298 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -566.158149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.158149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336094 (E_RNA) where: Base-Base interactions energy: -397.905 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.536 local terms energy: -167.895073 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -47.783 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: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -554.894622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146457 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -156.518 Base-Backbone interact. energy: 0.144 local terms energy: -157.891302 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -48.053 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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -557.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.899718 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.355 local terms energy: -156.804031 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.132 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -528.186263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401524 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -145.451 Base-Backbone interact. energy: -0.371 local terms energy: -156.464358 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -46.323 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -535.403123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.403123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697587 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.377 local terms energy: -139.078778 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -44.700 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -522.270438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.270438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443288 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -151.039 Base-Backbone interact. energy: 0.058 local terms energy: -141.554968 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -488.413554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.413554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758632 (E_RNA) where: Base-Base interactions energy: -358.501 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.260 local terms energy: -130.472582 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -473.819472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.819472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.136990 (E_RNA) where: Base-Base interactions energy: -347.502 where: short stacking energy: -133.682 Base-Backbone interact. energy: 0.931 local terms energy: -128.566197 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -447.195303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.195303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.330221 (E_RNA) where: Base-Base interactions energy: -326.325 where: short stacking energy: -122.762 Base-Backbone interact. energy: -0.291 local terms energy: -121.713952 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -442.695005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.695005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.565876 (E_RNA) where: Base-Base interactions energy: -318.228 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.026 local terms energy: -125.312506 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -567.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893110 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.169 local terms energy: -170.107915 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -554.038657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295550 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -154.510 Base-Backbone interact. energy: -0.010 local terms energy: -156.477788 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -557.278878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.278878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.374912 (E_RNA) where: Base-Base interactions energy: -402.161 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.002 local terms energy: -155.211556 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -45.400 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -554.610966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288069 (E_RNA) where: Base-Base interactions energy: -397.250 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.001 local terms energy: -158.200471 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.677 (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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -540.031764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.361561 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.082 local terms energy: -159.976340 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -523.670322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.670322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.938543 (E_RNA) where: Base-Base interactions energy: -379.460 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.001 local terms energy: -145.003304 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -482.983204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.287331 (E_RNA) where: Base-Base interactions energy: -360.525 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.455 local terms energy: -123.388092 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -466.989199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.989199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.594452 (E_RNA) where: Base-Base interactions energy: -340.430 where: short stacking energy: -118.836 Base-Backbone interact. energy: 1.449 local terms energy: -129.613775 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -448.396656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.918717 (E_RNA) where: Base-Base interactions energy: -333.389 where: short stacking energy: -123.322 Base-Backbone interact. energy: 1.369 local terms energy: -118.899099 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -444.038664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.038664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.237159 (E_RNA) where: Base-Base interactions energy: -329.683 where: short stacking energy: -112.150 Base-Backbone interact. energy: -0.130 local terms energy: -115.424416 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -572.097070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728451 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.048 local terms energy: -169.507611 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -50.069 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -554.327199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444194 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.032 local terms energy: -153.020969 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -553.416492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554197 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.022 local terms energy: -162.215743 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -543.283019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.283019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839531 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.001 local terms energy: -148.473633 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -46.979 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -533.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.592067 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.514 local terms energy: -151.118255 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -513.579538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.579538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.245929 (E_RNA) where: Base-Base interactions energy: -368.439 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.140 local terms energy: -145.906229 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.666 (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: 144 Temperature: 1.200000 Total energy: -466.833914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.833914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.107734 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -132.512 Base-Backbone interact. energy: 0.563 local terms energy: -131.853182 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -485.971375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.284291 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -132.312 Base-Backbone interact. energy: -0.378 local terms energy: -126.645575 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -449.492095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.492095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.295929 (E_RNA) where: Base-Base interactions energy: -338.378 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.360 local terms energy: -112.557420 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -445.318231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.246118 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.493 local terms energy: -124.774794 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.768 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -574.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.864892 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.001 local terms energy: -167.339145 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -554.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695851 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.011 local terms energy: -153.774489 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -548.200514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483269 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -149.729 Base-Backbone interact. energy: 1.392 local terms energy: -163.287844 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -547.323860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.517548 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.002 local terms energy: -153.520451 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -539.178783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.433733 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.124 local terms energy: -152.451453 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.815 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: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -520.548526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.548526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899968 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.008 local terms energy: -153.296242 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.351 (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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -482.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.328583 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -138.665 Base-Backbone interact. energy: 2.967 local terms energy: -128.242459 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -38.138 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -496.231682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.231682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.914269 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.910 local terms energy: -128.610582 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -39.682 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: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -450.509032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.509032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939628 (E_RNA) where: Base-Base interactions energy: -329.831 where: short stacking energy: -123.206 Base-Backbone interact. energy: -0.015 local terms energy: -123.093629 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -418.987423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.987423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068268 (E_RNA) where: Base-Base interactions energy: -307.200 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.342 local terms energy: -114.907789 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -583.784602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.866029 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.000 local terms energy: -168.134157 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -554.415276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.415276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490782 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.001 local terms energy: -169.660985 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -551.482679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.482679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930417 (E_RNA) where: Base-Base interactions energy: -389.930 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.004 local terms energy: -161.996857 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -541.893984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.893984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258050 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.035 local terms energy: -147.235986 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.993188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.993188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272227 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.159 local terms energy: -150.011759 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -525.219062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.848472 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.415 local terms energy: -142.150592 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -45.219 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: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -488.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.369433 (E_RNA) where: Base-Base interactions energy: -356.629 where: short stacking energy: -130.324 Base-Backbone interact. energy: -0.725 local terms energy: -131.014982 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -41.784 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -470.340446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.340446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.853182 (E_RNA) where: Base-Base interactions energy: -351.924 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.100 local terms energy: -119.470034 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -451.228198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.228198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.848356 (E_RNA) where: Base-Base interactions energy: -327.874 where: short stacking energy: -117.407 Base-Backbone interact. energy: 0.666 local terms energy: -125.640558 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -445.966683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.966683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.583519 (E_RNA) where: Base-Base interactions energy: -325.060 where: short stacking energy: -119.087 Base-Backbone interact. energy: 0.089 local terms energy: -124.611923 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -573.336314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479339 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -161.771 Base-Backbone interact. energy: -0.048 local terms energy: -165.792544 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -48.816 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -567.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839037 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.001 local terms energy: -165.490800 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -552.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.156860 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.000 local terms energy: -160.983275 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -46.988 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: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -548.422367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.422367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.861904 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.002 local terms energy: -150.197272 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -535.662921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.662921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.999906 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.151 local terms energy: -152.134432 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -532.936888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.352850 (E_RNA) where: Base-Base interactions energy: -383.682 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.006 local terms energy: -149.665108 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -46.469 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -477.148589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.148589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.601746 (E_RNA) where: Base-Base interactions energy: -351.666 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.354 local terms energy: -125.581591 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -481.076410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.076410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.543348 (E_RNA) where: Base-Base interactions energy: -357.052 where: short stacking energy: -136.377 Base-Backbone interact. energy: 2.248 local terms energy: -126.738484 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -33.680 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -435.951419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.951419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.671265 (E_RNA) where: Base-Base interactions energy: -313.524 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.194 local terms energy: -126.965402 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 3.720 (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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -454.906809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.906809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.871970 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.428 local terms energy: -123.855464 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -563.330487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535065 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.010 local terms energy: -167.215038 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -571.086763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.470027 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.053 local terms energy: -169.005405 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -51.213 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: 148 Temperature: 1.000000 Total energy: -564.584328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670376 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.001 local terms energy: -166.569543 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.844 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -547.908181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277219 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.003200 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -554.193833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304224 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.019 local terms energy: -153.446002 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.578 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -525.804226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.804226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.728056 (E_RNA) where: Base-Base interactions energy: -375.566 where: short stacking energy: -143.704 Base-Backbone interact. energy: 0.123 local terms energy: -151.284843 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.331 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -472.235952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.235952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.338081 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -126.707 Base-Backbone interact. energy: 1.605 local terms energy: -140.359379 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -475.571427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.974539 (E_RNA) where: Base-Base interactions energy: -347.306 where: short stacking energy: -125.614 Base-Backbone interact. energy: -1.056 local terms energy: -128.300960 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -442.488009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.488009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.808253 (E_RNA) where: Base-Base interactions energy: -324.677 where: short stacking energy: -124.945 Base-Backbone interact. energy: -0.228 local terms energy: -119.634894 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -437.015325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.015325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.512054 (E_RNA) where: Base-Base interactions energy: -318.845 where: short stacking energy: -112.712 Base-Backbone interact. energy: -0.084 local terms energy: -120.340685 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -565.255302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.653305 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.136 local terms energy: -161.695768 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.501 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -563.290794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.868718 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.000 local terms energy: -159.944835 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -553.775757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120411 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.002 local terms energy: -163.372037 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -550.873854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.873854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968949 (E_RNA) where: Base-Base interactions energy: -393.162 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.806761 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -553.049181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375161 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.002 local terms energy: -154.510909 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -527.530445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.530445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750483 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.093 local terms energy: -147.930037 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -463.858887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.858887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989830 (E_RNA) where: Base-Base interactions energy: -341.060 where: short stacking energy: -131.786 Base-Backbone interact. energy: 0.030 local terms energy: -124.959893 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -487.140390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565899 (E_RNA) where: Base-Base interactions energy: -361.547 where: short stacking energy: -140.757 Base-Backbone interact. energy: 2.241 local terms energy: -130.492301 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -445.912929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853662 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.068 local terms energy: -119.971568 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -432.049274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.049274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.733597 (E_RNA) where: Base-Base interactions energy: -322.215 where: short stacking energy: -113.918 Base-Backbone interact. energy: 0.371 local terms energy: -111.889758 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -575.993442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.156049 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.043 local terms energy: -168.086859 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.276 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -561.689380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.689380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083593 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.053 local terms energy: -154.466239 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -550.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777694 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.003 local terms energy: -157.279137 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -553.855782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.855782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.734374 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.330 local terms energy: -156.552949 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -548.456638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.456638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103436 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.140 local terms energy: -155.221571 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -526.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.254529 (E_RNA) where: Base-Base interactions energy: -392.022 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.005 local terms energy: -135.227617 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -497.008253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.008253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.381047 (E_RNA) where: Base-Base interactions energy: -362.099 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.290 local terms energy: -135.910509 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -467.651200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.468561 (E_RNA) where: Base-Base interactions energy: -336.942 where: short stacking energy: -128.912 Base-Backbone interact. energy: 2.007 local terms energy: -134.533623 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -435.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.777189 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -110.092 Base-Backbone interact. energy: -0.331 local terms energy: -110.125240 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 1.554 (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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -430.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.243715 (E_RNA) where: Base-Base interactions energy: -317.278 where: short stacking energy: -118.124 Base-Backbone interact. energy: 0.395 local terms energy: -116.073339 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -562.069480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314366 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.165 local terms energy: -155.149102 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.301 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: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -566.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922316 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.000 local terms energy: -161.151786 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -46.621 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -570.230239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.230239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764165 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.010 local terms energy: -168.103431 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.338 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -548.396045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.630058 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -149.355595 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -542.817424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.051368 (E_RNA) where: Base-Base interactions energy: -396.583 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.046 local terms energy: -146.422362 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -45.450 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -525.474926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.474926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.824361 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -144.666 Base-Backbone interact. energy: 1.218 local terms energy: -153.298960 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -495.951169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.951169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.515474 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -131.917 Base-Backbone interact. energy: -1.927 local terms energy: -145.369588 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -446.210772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.210772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.316815 (E_RNA) where: Base-Base interactions energy: -331.921 where: short stacking energy: -124.209 Base-Backbone interact. energy: 1.346 local terms energy: -116.742117 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -440.653155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.653155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.348988 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -112.802 Base-Backbone interact. energy: 1.063 local terms energy: -129.434628 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -428.524229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.524229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.428635 (E_RNA) where: Base-Base interactions energy: -316.148 where: short stacking energy: -116.063 Base-Backbone interact. energy: -0.070 local terms energy: -114.210678 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -572.314261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.524197 (E_RNA) where: Base-Base interactions energy: -411.369 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.003 local terms energy: -161.176234 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -562.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909977 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.002 local terms energy: -158.282244 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -548.686597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.686597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.128609 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.135 local terms energy: -157.292646 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -48.395 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.143566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.143566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875424 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.029 local terms energy: -145.675366 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.469 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -519.024125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.433382 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.001 local terms energy: -137.635166 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -531.396094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.800286 (E_RNA) where: Base-Base interactions energy: -382.626 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.333 local terms energy: -148.840764 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -458.409589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.409589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538419 (E_RNA) where: Base-Base interactions energy: -337.812 where: short stacking energy: -124.133 Base-Backbone interact. energy: 0.013 local terms energy: -122.739306 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. 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: -484.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.050117 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -135.687 Base-Backbone interact. energy: -1.000 local terms energy: -131.096053 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -424.749052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.749052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.555585 (E_RNA) where: Base-Base interactions energy: -316.276 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.161 local terms energy: -109.118847 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -26.818 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -431.330985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.330985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.279840 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -118.214 Base-Backbone interact. energy: 0.016 local terms energy: -122.301864 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -571.336771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.336771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673486 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.004 local terms energy: -169.268436 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -553.590276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.590276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.775931 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.123 local terms energy: -156.854476 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -567.846452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052957 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.002 local terms energy: -159.300737 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -544.712731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.814214 (E_RNA) where: Base-Base interactions energy: -389.141 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.672602 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -534.117116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.472598 (E_RNA) where: Base-Base interactions energy: -394.389 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.016 local terms energy: -140.067905 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.078 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -530.063996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.063996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276814 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -146.792 Base-Backbone interact. energy: 0.559 local terms energy: -147.681298 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.010 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: 153 Temperature: 1.200000 Total energy: -478.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131995 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -129.071 Base-Backbone interact. energy: -0.517 local terms energy: -126.537159 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -33.106 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: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -476.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.854780 (E_RNA) where: Base-Base interactions energy: -354.402 where: short stacking energy: -135.766 Base-Backbone interact. energy: -0.803 local terms energy: -121.650167 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -10.532 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.676 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -434.071050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.071050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.940711 (E_RNA) where: Base-Base interactions energy: -317.370 where: short stacking energy: -115.185 Base-Backbone interact. energy: 0.580 local terms energy: -120.150454 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -441.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.461143 (E_RNA) where: Base-Base interactions energy: -329.935 where: short stacking energy: -123.879 Base-Backbone interact. energy: -1.204 local terms energy: -112.322283 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -575.956397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.120326 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.002 local terms energy: -164.492473 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -52.011 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -562.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117106 (E_RNA) where: Base-Base interactions energy: -403.248 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.001 local terms energy: -159.867934 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.689 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -552.928357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.928357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319707 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.002 local terms energy: -155.158194 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -548.440696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122130 (E_RNA) where: Base-Base interactions energy: -398.115 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.042 local terms energy: -150.966028 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -47.067 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: 154 Temperature: 1.100000 Total energy: -528.703132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.843835 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.261 local terms energy: -137.353206 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -527.758297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.758297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.043782 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -147.247 Base-Backbone interact. energy: 0.820 local terms energy: -145.325861 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.178 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: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -484.168835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.168835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.418990 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -134.291 Base-Backbone interact. energy: -1.083 local terms energy: -127.957499 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -460.200446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.200446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.508365 (E_RNA) where: Base-Base interactions energy: -335.134 where: short stacking energy: -126.538 Base-Backbone interact. energy: 0.243 local terms energy: -126.617934 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -453.060000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.060000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.860217 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.704 local terms energy: -118.985824 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -441.596425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.596425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.521255 (E_RNA) where: Base-Base interactions energy: -319.072 where: short stacking energy: -117.892 Base-Backbone interact. energy: 1.570 local terms energy: -128.019185 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -560.260158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340695 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.001 local terms energy: -159.918831 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -48.469 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -556.244399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737547 (E_RNA) where: Base-Base interactions energy: -394.473 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.045 local terms energy: -162.219572 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -548.255221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.255221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.346297 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -154.385 Base-Backbone interact. energy: -0.529 local terms energy: -144.523348 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -45.965 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -544.417375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.417375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544844 (E_RNA) where: Base-Base interactions energy: -390.058 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.002 local terms energy: -154.986178 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -519.285852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.687339 (E_RNA) where: Base-Base interactions energy: -367.617 where: short stacking energy: -140.586 Base-Backbone interact. energy: -1.209 local terms energy: -150.862029 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -531.449660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794140 (E_RNA) where: Base-Base interactions energy: -380.355 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.001 local terms energy: -151.507377 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -483.980534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.980534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217995 (E_RNA) where: Base-Base interactions energy: -365.099 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.674 local terms energy: -119.303478 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -460.062041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.062041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.258770 (E_RNA) where: Base-Base interactions energy: -330.011 where: short stacking energy: -126.150 Base-Backbone interact. energy: 0.654 local terms energy: -132.985988 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -429.783948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.783948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.965476 (E_RNA) where: Base-Base interactions energy: -328.632 where: short stacking energy: -114.730 Base-Backbone interact. energy: 2.196 local terms energy: -103.528692 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -407.008441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.008441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.761000 (E_RNA) where: Base-Base interactions energy: -301.882 where: short stacking energy: -117.888 Base-Backbone interact. energy: 1.203 local terms energy: -111.082091 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -574.819334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.819334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.941021 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.088 local terms energy: -168.691663 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -555.101159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.220558 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.001 local terms energy: -161.424649 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.031 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -552.589878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.767675 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.003 local terms energy: -154.417065 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.029 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: 156 Temperature: 1.050000 Total energy: -552.720186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976296 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.236 local terms energy: -147.683053 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -546.021507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186072 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.229 local terms energy: -149.517600 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.666 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -529.728781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045780 (E_RNA) where: Base-Base interactions energy: -380.708 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.001 local terms energy: -149.336419 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -44.151 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: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -498.077208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.077208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322283 (E_RNA) where: Base-Base interactions energy: -363.281 where: short stacking energy: -136.218 Base-Backbone interact. energy: -1.195 local terms energy: -134.385822 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.245 (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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -455.988760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.988760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.917612 (E_RNA) where: Base-Base interactions energy: -341.036 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.968 local terms energy: -115.913684 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -438.924951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.924951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.453372 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.545 local terms energy: -117.403152 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -426.925054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.925054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.146181 (E_RNA) where: Base-Base interactions energy: -309.341 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.060 local terms energy: -119.745501 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -578.251049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571551 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.290 local terms energy: -168.209827 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -560.172629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.411435 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.322 local terms energy: -159.949912 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -557.501843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.501843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802886 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.632 local terms energy: -160.332559 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -550.702267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743873 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -158.762 Base-Backbone interact. energy: 0.109 local terms energy: -149.295935 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -537.137766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.137766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475568 (E_RNA) where: Base-Base interactions energy: -390.975 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.063 local terms energy: -146.438092 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -506.981373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.981373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245994 (E_RNA) where: Base-Base interactions energy: -363.345 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.320 local terms energy: -143.632530 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -510.596973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948881 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.298 local terms energy: -146.233253 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -437.305708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.305708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.254681 (E_RNA) where: Base-Base interactions energy: -325.133 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.052 local terms energy: -116.070481 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -30.426 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: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -464.827675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.827675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.021294 (E_RNA) where: Base-Base interactions energy: -338.390 where: short stacking energy: -127.491 Base-Backbone interact. energy: 3.512 local terms energy: -133.014131 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 1.194 (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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -436.196169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.196169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.681599 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -126.105 Base-Backbone interact. energy: 5.868 local terms energy: -125.643831 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -33.230 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -574.481108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.481108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778371 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.003 local terms energy: -178.107850 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -50.111 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -554.059594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559106 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.905554 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -43.952 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -550.052679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383648 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.095 local terms energy: -151.055118 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -547.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.911175 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.031 local terms energy: -153.295350 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -44.528 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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -527.371621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.371621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717625 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.011 local terms energy: -141.561076 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -499.121076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.121076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555820 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -146.453 Base-Backbone interact. energy: 1.650 local terms energy: -132.977669 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -511.333591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.333591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588498 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -138.907 Base-Backbone interact. energy: -0.007 local terms energy: -147.346893 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -45.262 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -434.615738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.615738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.380789 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.022 local terms energy: -115.881874 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -445.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.528091 (E_RNA) where: Base-Base interactions energy: -327.214 where: short stacking energy: -114.032 Base-Backbone interact. energy: 0.055 local terms energy: -119.369298 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -32.611 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: 158 Temperature: 1.350000 Total energy: -440.988702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.988702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.539182 (E_RNA) where: Base-Base interactions energy: -336.563 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.445 local terms energy: -104.531384 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -31.248 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -573.532540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.532540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821773 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.242 local terms energy: -161.438307 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -563.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.942470 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.556 local terms energy: -164.933650 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -51.919 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: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -546.458538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.632030 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.928 local terms energy: -152.588678 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -542.168503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511616 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.002 local terms energy: -156.865971 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -540.802646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938954 (E_RNA) where: Base-Base interactions energy: -380.745 where: short stacking energy: -146.460 Base-Backbone interact. energy: -0.003 local terms energy: -160.190010 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -47.219 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: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -540.836762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.148742 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.005 local terms energy: -150.961780 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -503.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.590471 (E_RNA) where: Base-Base interactions energy: -365.997 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.303 local terms energy: -140.066067 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -451.218743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.218743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.443046 (E_RNA) where: Base-Base interactions energy: -329.643 where: short stacking energy: -126.496 Base-Backbone interact. energy: 5.825 local terms energy: -129.625549 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 2.224 (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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -441.173742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.173742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.664821 (E_RNA) where: Base-Base interactions energy: -324.839 where: short stacking energy: -125.393 Base-Backbone interact. energy: 0.565 local terms energy: -119.834649 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -436.546583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.756991 (E_RNA) where: Base-Base interactions energy: -321.204 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.879 local terms energy: -118.674088 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -557.916333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.361567 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -158.133 Base-Backbone interact. energy: -0.002 local terms energy: -158.817207 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -49.022 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: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -568.981953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.151557 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.008 local terms energy: -157.284838 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.298 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -550.285855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440849 (E_RNA) where: Base-Base interactions energy: -397.019 where: short stacking energy: -152.946 Base-Backbone interact. energy: -0.000 local terms energy: -153.421633 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -47.543 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -550.164105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.765187 (E_RNA) where: Base-Base interactions energy: -392.409 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.213 local terms energy: -158.143656 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -540.484749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764040 (E_RNA) where: Base-Base interactions energy: -390.366 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.337 local terms energy: -150.948501 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -523.282359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900327 (E_RNA) where: Base-Base interactions energy: -378.578 where: short stacking energy: -153.219 Base-Backbone interact. energy: 0.864 local terms energy: -146.187099 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -48.533 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -494.224938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.224938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.119883 (E_RNA) where: Base-Base interactions energy: -352.080 where: short stacking energy: -131.522 Base-Backbone interact. energy: -0.914 local terms energy: -142.313926 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -456.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107445 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.184 local terms energy: -125.906458 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -461.199563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.199563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.182895 (E_RNA) where: Base-Base interactions energy: -328.103 where: short stacking energy: -121.854 Base-Backbone interact. energy: -1.462 local terms energy: -134.618065 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -414.468989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.410286 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -108.636 Base-Backbone interact. energy: 3.223 local terms energy: -120.583505 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -558.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.103486 (E_RNA) where: Base-Base interactions energy: -399.035 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.118 local terms energy: -159.950325 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -558.307028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498329 (E_RNA) where: Base-Base interactions energy: -401.229 where: short stacking energy: -158.102 Base-Backbone interact. energy: -0.289 local terms energy: -157.317243 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -558.948558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.087477 (E_RNA) where: Base-Base interactions energy: -398.026 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.743 local terms energy: -160.317549 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -552.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044193 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -153.305 Base-Backbone interact. energy: -0.652 local terms energy: -164.779751 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -540.926888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.110900 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.163 local terms energy: -143.736161 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -45.921 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -516.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306892 (E_RNA) where: Base-Base interactions energy: -373.518 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.023 local terms energy: -143.766584 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -508.174330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.174330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787202 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -144.248 Base-Backbone interact. energy: 0.028 local terms energy: -135.766581 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -453.270652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.270652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.109259 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -124.297 Base-Backbone interact. energy: 3.439 local terms energy: -128.433426 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -438.802103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.802103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.795140 (E_RNA) where: Base-Base interactions energy: -316.277 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.394 local terms energy: -125.124827 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -32.584 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -433.267499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837895 (E_RNA) where: Base-Base interactions energy: -314.003 where: short stacking energy: -112.522 Base-Backbone interact. energy: 0.365 local terms energy: -123.199609 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -563.437218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483629 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.172 local terms energy: -156.409669 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -566.303031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.385642 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -164.611 Base-Backbone interact. energy: 0.044 local terms energy: -162.276110 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -558.666565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.666565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768701 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.001 local terms energy: -162.952868 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -551.068752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.068752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.470289 (E_RNA) where: Base-Base interactions energy: -400.247 where: short stacking energy: -157.051 Base-Backbone interact. energy: 0.910 local terms energy: -152.134176 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -50.290 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: 162 Temperature: 1.100000 Total energy: -531.817327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923688 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.636 local terms energy: -141.296528 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -533.030098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307905 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.012 local terms energy: -150.295209 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -504.879821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246993 (E_RNA) where: Base-Base interactions energy: -365.415 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.002 local terms energy: -139.830303 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -451.660752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.660752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.005154 (E_RNA) where: Base-Base interactions energy: -329.751 where: short stacking energy: -125.910 Base-Backbone interact. energy: 1.341 local terms energy: -125.594820 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -453.029760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.029760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.789251 (E_RNA) where: Base-Base interactions energy: -334.440 where: short stacking energy: -124.702 Base-Backbone interact. energy: 2.332 local terms energy: -122.315532 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -423.113157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.113157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.238479 (E_RNA) where: Base-Base interactions energy: -311.498 where: short stacking energy: -112.611 Base-Backbone interact. energy: 2.633 local terms energy: -116.373002 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -561.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230580 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.002 local terms energy: -149.977881 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -45.231 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: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -560.634057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857069 (E_RNA) where: Base-Base interactions energy: -405.007 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.001 local terms energy: -157.887501 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -556.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.189644 (E_RNA) where: Base-Base interactions energy: -395.677 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.003 local terms energy: -161.509871 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.435 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -555.957589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211340 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -156.010 Base-Backbone interact. energy: 0.828 local terms energy: -155.573184 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -45.504 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -537.826468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.975160 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.001 local terms energy: -155.026232 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.748 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: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -500.982679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.383063 (E_RNA) where: Base-Base interactions energy: -362.635 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.177 local terms energy: -138.960420 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -530.030950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517606 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.001 local terms energy: -138.211054 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -458.883681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.883681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.121511 (E_RNA) where: Base-Base interactions energy: -334.347 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.462 local terms energy: -125.312723 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -446.699205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.699205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.014368 (E_RNA) where: Base-Base interactions energy: -330.344 where: short stacking energy: -131.906 Base-Backbone interact. energy: 4.808 local terms energy: -123.478476 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 2.315 (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: 163 Temperature: 1.350000 Total energy: -425.451368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.451368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.317854 (E_RNA) where: Base-Base interactions energy: -309.497 where: short stacking energy: -117.773 Base-Backbone interact. energy: 0.546 local terms energy: -120.366951 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -584.040866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237629 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.001 local terms energy: -167.563195 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -563.872824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.164832 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -159.397 Base-Backbone interact. energy: 0.887 local terms energy: -159.262817 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -557.120834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.286141 (E_RNA) where: Base-Base interactions energy: -403.028 where: short stacking energy: -160.477 Base-Backbone interact. energy: 3.061 local terms energy: -157.318789 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -555.856067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.856067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.211182 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.001 local terms energy: -160.299298 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -543.593826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.877343 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.981 local terms energy: -153.654114 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -46.776 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: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -517.506296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.506296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732547 (E_RNA) where: Base-Base interactions energy: -373.767 where: short stacking energy: -139.332 Base-Backbone interact. energy: -0.661 local terms energy: -144.409247 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -514.885044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.885044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.453259 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.342 local terms energy: -150.217134 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -461.821435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.821435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.424868 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -122.936 Base-Backbone interact. energy: -0.066 local terms energy: -128.754884 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -33.459 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: 164 Temperature: 1.300000 Total energy: -412.893516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.893516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.941170 (E_RNA) where: Base-Base interactions energy: -286.776 where: short stacking energy: -107.091 Base-Backbone interact. energy: -0.373 local terms energy: -128.792844 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -451.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.214616 (E_RNA) where: Base-Base interactions energy: -334.786 where: short stacking energy: -126.535 Base-Backbone interact. energy: -3.146 local terms energy: -114.282067 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -33.541 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -573.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.086107 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.009 local terms energy: -162.860293 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -558.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138101 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.158 local terms energy: -163.857831 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -553.160939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272006 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.319 local terms energy: -155.902003 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -558.196851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.196851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352285 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.333 local terms energy: -155.521586 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.569 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -540.363650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.540773 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.004 local terms energy: -151.173350 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.478407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.478407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593918 (E_RNA) where: Base-Base interactions energy: -385.892 where: short stacking energy: -145.713 Base-Backbone interact. energy: -0.001 local terms energy: -140.701677 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -503.633084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839332 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.851 local terms energy: -131.927704 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -440.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.825247 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -130.103 Base-Backbone interact. energy: 1.161 local terms energy: -119.582677 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -10.137 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 5.478 (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: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -447.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.459287 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.420 local terms energy: -130.718460 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 1.836 (S_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: 165 Temperature: 1.350000 Total energy: -454.140498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509453 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -129.325 Base-Backbone interact. energy: 1.609 local terms energy: -107.988401 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -32.030 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -570.746777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.746777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132403 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.022 local terms energy: -173.392980 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -558.737361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.737361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.804306 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.092 local terms energy: -146.595954 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -551.305570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.305570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679089 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.530 local terms energy: -163.898697 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -541.460156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.460156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.750434 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.009 local terms energy: -161.749054 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -534.379893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.602205 (E_RNA) where: Base-Base interactions energy: -387.718 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.002 local terms energy: -147.019819 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -536.521966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795605 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.171 local terms energy: -153.794312 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.639 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -498.236090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.236090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588754 (E_RNA) where: Base-Base interactions energy: -363.529 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.376 local terms energy: -136.748617 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -446.021454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.021454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.821963 (E_RNA) where: Base-Base interactions energy: -327.986 where: short stacking energy: -125.529 Base-Backbone interact. energy: 0.275 local terms energy: -123.111128 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -460.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.779821 (E_RNA) where: Base-Base interactions energy: -348.950 where: short stacking energy: -126.861 Base-Backbone interact. energy: 1.265 local terms energy: -113.095187 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -28.045 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -424.760189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.760189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.215859 (E_RNA) where: Base-Base interactions energy: -314.927 where: short stacking energy: -120.866 Base-Backbone interact. energy: 1.585 local terms energy: -115.874549 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -571.869816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235518 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.005 local terms energy: -164.342694 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -556.179555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.317895 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -151.747 Base-Backbone interact. energy: -0.168 local terms energy: -159.940041 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -552.995381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.524993 (E_RNA) where: Base-Base interactions energy: -397.851 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.021 local terms energy: -155.849627 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -534.093934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251106 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.003 local terms energy: -146.922322 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -546.075308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.546141 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.675 local terms energy: -152.818317 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -537.358965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.358965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.773221 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.456 local terms energy: -150.042820 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -495.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230675 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -140.732 Base-Backbone interact. energy: -1.377 local terms energy: -133.262953 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -41.433 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -437.615276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.615276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.745172 (E_RNA) where: Base-Base interactions energy: -322.459 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.344 local terms energy: -116.498253 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -476.943175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.943175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.641909 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -130.540 Base-Backbone interact. energy: 0.119 local terms energy: -126.360134 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -407.690012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.690012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.934663 (E_RNA) where: Base-Base interactions energy: -299.156 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.254 local terms energy: -114.524659 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -573.683054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.955731 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.038 local terms energy: -160.015148 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.273 (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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -558.140684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.464119 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -152.425023 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -553.429824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764614 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.097 local terms energy: -159.775267 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -539.751666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.751666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.139377 (E_RNA) where: Base-Base interactions energy: -385.515 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.010 local terms energy: -154.614993 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -532.321585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.590717 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.004 local terms energy: -143.392092 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -536.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603881 (E_RNA) where: Base-Base interactions energy: -395.878 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.002 local terms energy: -140.723998 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -45.809 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: 168 Temperature: 1.200000 Total energy: -504.668104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806386 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -142.825 Base-Backbone interact. energy: -0.588 local terms energy: -128.081980 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -450.649096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.649096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238868 (E_RNA) where: Base-Base interactions energy: -334.672 where: short stacking energy: -126.003 Base-Backbone interact. energy: 0.606 local terms energy: -118.172410 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -453.372979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.372979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.225886 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -117.146 Base-Backbone interact. energy: 0.995 local terms energy: -126.409018 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -388.797762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.797762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.544008 (E_RNA) where: Base-Base interactions energy: -286.563 where: short stacking energy: -103.375 Base-Backbone interact. energy: -0.169 local terms energy: -104.811858 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -573.986979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337656 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.238 local terms energy: -171.742451 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -560.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683815 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.003 local terms energy: -155.488981 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -48.486 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -547.741377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.741377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954048 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.004 local terms energy: -150.274271 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -553.336886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.336886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.663057 (E_RNA) where: Base-Base interactions energy: -398.611 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.010 local terms energy: -155.041950 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -536.670689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.087603 (E_RNA) where: Base-Base interactions energy: -387.902 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.047 local terms energy: -149.138641 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.871125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.871125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.957398 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.002 local terms energy: -140.785325 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -494.433924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.293113 (E_RNA) where: Base-Base interactions energy: -357.755 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.853 local terms energy: -137.634330 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -479.769248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.769248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.153847 (E_RNA) where: Base-Base interactions energy: -345.295 where: short stacking energy: -125.351 Base-Backbone interact. energy: -1.223 local terms energy: -133.635747 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -35.825 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -437.888906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.888906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955473 (E_RNA) where: Base-Base interactions energy: -315.968 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.470 local terms energy: -122.516625 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -406.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.942486 (E_RNA) where: Base-Base interactions energy: -297.125 where: short stacking energy: -116.833 Base-Backbone interact. energy: 0.050 local terms energy: -112.867869 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -571.711956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.729310 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.156 local terms energy: -164.779498 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -48.636 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: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -571.538735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.655705 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.259 local terms energy: -168.448708 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -549.953945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125352 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.001 local terms energy: -154.479173 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -45.351 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -549.580864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197680 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -152.941 Base-Backbone interact. energy: 0.725 local terms energy: -156.535436 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -536.124214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.124214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571878 (E_RNA) where: Base-Base interactions energy: -382.593 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.074 local terms energy: -153.905125 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -526.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.942251 (E_RNA) where: Base-Base interactions energy: -381.015 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.194 local terms energy: -145.733266 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -470.661919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.661919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.704682 (E_RNA) where: Base-Base interactions energy: -330.032 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.331 local terms energy: -141.341033 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -499.823626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.823626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173197 (E_RNA) where: Base-Base interactions energy: -368.957 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.935 local terms energy: -130.281304 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -38.564 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: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -424.019741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.019741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.748756 (E_RNA) where: Base-Base interactions energy: -309.094 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.085 local terms energy: -116.569018 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -376.954815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.954815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.891891 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -111.658 Base-Backbone interact. energy: -0.383 local terms energy: -95.544368 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -570.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784011 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.250 local terms energy: -169.989024 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -559.392263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560138 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.018 local terms energy: -153.847863 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -555.540170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658214 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.031 local terms energy: -156.047341 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -544.015267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.015267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298494 (E_RNA) where: Base-Base interactions energy: -392.805 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.003 local terms energy: -153.275588 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -539.626381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774902 (E_RNA) where: Base-Base interactions energy: -389.111 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.004 local terms energy: -150.659531 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.556 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -490.611101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.611101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.109404 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.360 local terms energy: -125.813008 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.979 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: 171 Temperature: 1.200000 Total energy: -528.522684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.522684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.683198 (E_RNA) where: Base-Base interactions energy: -382.571 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.056 local terms energy: -146.056038 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -494.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788565 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -145.429 Base-Backbone interact. energy: -1.261 local terms energy: -118.147886 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -430.119721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.119721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532547 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -125.528 Base-Backbone interact. energy: -0.540 local terms energy: -118.015041 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -402.023128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.476549 (E_RNA) where: Base-Base interactions energy: -290.740 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.218 local terms energy: -114.518765 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -563.220583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.220583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412204 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.446 local terms energy: -165.228621 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -550.114985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.114985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.221560 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.004 local terms energy: -156.298130 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -555.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.540823 (E_RNA) where: Base-Base interactions energy: -395.879 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.013 local terms energy: -159.970806 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -559.280961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.367608 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.123 local terms energy: -160.260641 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -535.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628754 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.053 local terms energy: -155.267388 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -492.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.142080 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -134.470 Base-Backbone interact. energy: 3.420 local terms energy: -138.791586 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -530.984002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.203236 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.111 local terms energy: -146.695709 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -479.329942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.329942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698752 (E_RNA) where: Base-Base interactions energy: -351.453 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.267 local terms energy: -128.819407 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -421.688674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.688674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.000051 (E_RNA) where: Base-Base interactions energy: -305.796 where: short stacking energy: -111.184 Base-Backbone interact. energy: 5.656 local terms energy: -123.860042 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -30.411 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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -390.360192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.360192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.064239 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -106.634 Base-Backbone interact. energy: -0.469 local terms energy: -111.735073 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 8.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -564.690838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.887913 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.003 local terms energy: -158.336351 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -52.183 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: 173 Temperature: 0.950000 Total energy: -554.070774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.070774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.270333 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -145.544 Base-Backbone interact. energy: 1.052 local terms energy: -167.887586 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -554.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.162687 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -155.636 Base-Backbone interact. energy: -0.001 local terms energy: -155.078442 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -527.710682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.710682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.977761 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.002 local terms energy: -141.972115 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -46.773 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -551.062103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.062103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430954 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.128 local terms energy: -156.796779 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -527.013795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445139 (E_RNA) where: Base-Base interactions energy: -383.607 where: short stacking energy: -147.574 Base-Backbone interact. energy: -0.968 local terms energy: -143.222522 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -481.892831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.410523 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -134.546 Base-Backbone interact. energy: -0.175 local terms energy: -130.103645 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -430.200362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.200362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.280185 (E_RNA) where: Base-Base interactions energy: -302.014 where: short stacking energy: -109.730 Base-Backbone interact. energy: -0.356 local terms energy: -130.910263 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -29.157 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -482.749837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.749837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.437026 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.553 local terms energy: -123.030999 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.762 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -411.598566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.598566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.706684 (E_RNA) where: Base-Base interactions energy: -302.701 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.034 local terms energy: -115.971348 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 7.108 (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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -561.601357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149909 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.069 local terms energy: -164.238483 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -536.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.924916 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.016 local terms energy: -146.199059 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -46.325 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -563.847803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.847803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.937415 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.000 local terms energy: -157.016028 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -522.852842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.852842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085826 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -142.782 Base-Backbone interact. energy: -0.004 local terms energy: -146.164497 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -43.998 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -546.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.322093 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -152.664 Base-Backbone interact. energy: -0.285 local terms energy: -157.361423 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -540.377027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.377027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.742620 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.010 local terms energy: -150.946704 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -438.472556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.472556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.558133 (E_RNA) where: Base-Base interactions energy: -322.931 where: short stacking energy: -117.255 Base-Backbone interact. energy: 4.092 local terms energy: -122.718951 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -468.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524660 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -130.844 Base-Backbone interact. energy: 3.007 local terms energy: -121.038129 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -476.345431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670362 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -138.340 Base-Backbone interact. energy: 0.383 local terms energy: -131.220987 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -38.172 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: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -408.285505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.285505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.979746 (E_RNA) where: Base-Base interactions energy: -288.779 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.078 local terms energy: -126.122492 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 6.694 (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: 175 Temperature: 0.900000 Total energy: -565.972139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.972139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112131 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.007 local terms energy: -160.444694 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -46.942 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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -563.266214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352836 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -162.133782 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -540.674507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896473 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.024 local terms energy: -156.589318 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -547.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541156 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.002 local terms energy: -154.781935 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -517.228990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.228990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.985586 (E_RNA) where: Base-Base interactions energy: -379.603 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.583 local terms energy: -139.058582 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -535.016444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427602 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.010 local terms energy: -150.918638 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -412.160574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.160574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.421906 (E_RNA) where: Base-Base interactions energy: -304.572 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.300 local terms energy: -110.549932 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -490.858308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244734 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -134.465 Base-Backbone interact. energy: -0.432 local terms energy: -128.871281 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -40.580 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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -455.196770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.196770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.145417 (E_RNA) where: Base-Base interactions energy: -327.365 where: short stacking energy: -129.455 Base-Backbone interact. energy: 0.757 local terms energy: -132.536804 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -34.091 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -434.924868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.924868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.472465 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -111.787 Base-Backbone interact. energy: 0.733 local terms energy: -128.921162 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -570.589821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015138 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.018 local terms energy: -171.043771 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -558.053830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140639 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.314 local terms energy: -154.870278 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -558.903640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.145568 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.005 local terms energy: -162.085550 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -546.415470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.415470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601205 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.005 local terms energy: -155.126807 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -543.304291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461103 (E_RNA) where: Base-Base interactions energy: -382.653 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.606 local terms energy: -160.202141 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -523.694659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.694659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.032445 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -145.107 Base-Backbone interact. energy: -0.009 local terms energy: -136.870888 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -502.362668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.163323 (E_RNA) where: Base-Base interactions energy: -360.823 where: short stacking energy: -130.369 Base-Backbone interact. energy: -0.383 local terms energy: -141.957533 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -41.874 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: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -430.927239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.927239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.767686 (E_RNA) where: Base-Base interactions energy: -305.352 where: short stacking energy: -105.944 Base-Backbone interact. energy: -0.355 local terms energy: -129.060674 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -448.309603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.724486 (E_RNA) where: Base-Base interactions energy: -322.732 where: short stacking energy: -123.819 Base-Backbone interact. energy: 2.091 local terms energy: -130.082998 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -414.075830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.075830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.954538 (E_RNA) where: Base-Base interactions energy: -306.105 where: short stacking energy: -114.988 Base-Backbone interact. energy: -1.192 local terms energy: -114.658431 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -565.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713682 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.034 local terms energy: -163.305695 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.374 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: 177 Temperature: 0.950000 Total energy: -557.556404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.886805 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.141 local terms energy: -155.963461 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -49.454 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: 177 Temperature: 1.000000 Total energy: -557.599089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.599089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997854 (E_RNA) where: Base-Base interactions energy: -393.777 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.002 local terms energy: -164.576617 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.399 (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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -548.168785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.706689 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.623 local terms energy: -158.529633 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -529.043613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.043613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.354022 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -146.095 Base-Backbone interact. energy: 1.083 local terms energy: -150.940697 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -512.084222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.084222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.207535 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -148.834 Base-Backbone interact. energy: 1.001 local terms energy: -130.525621 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -44.339 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -515.606696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966262 (E_RNA) where: Base-Base interactions energy: -370.156 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.025 local terms energy: -147.192577 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -450.618660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.618660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384186 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.215 local terms energy: -122.722774 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -411.859534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.859534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.094487 (E_RNA) where: Base-Base interactions energy: -293.532 where: short stacking energy: -103.642 Base-Backbone interact. energy: 1.557 local terms energy: -125.119537 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -456.863863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.863863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.561150 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -116.032 Base-Backbone interact. energy: 1.072 local terms energy: -121.913016 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -570.224746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.224746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482167 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.009 local terms energy: -168.863252 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -559.402922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565078 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.006 local terms energy: -162.752220 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.162 (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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -555.081997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.128543 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.032 local terms energy: -155.990231 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -544.114155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.321548 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.161 local terms energy: -153.853803 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.952 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: 178 Temperature: 1.100000 Total energy: -530.930305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.930305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082560 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.063 local terms energy: -149.476624 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -492.881687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239339 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.431 local terms energy: -132.668168 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -44.674 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -499.892401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.892401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.613059 (E_RNA) where: Base-Base interactions energy: -372.788 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.009 local terms energy: -130.551058 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -453.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.342226 (E_RNA) where: Base-Base interactions energy: -332.032 where: short stacking energy: -126.282 Base-Backbone interact. energy: 1.284 local terms energy: -127.593470 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -458.335676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.335676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.983299 (E_RNA) where: Base-Base interactions energy: -343.128 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.036 local terms energy: -115.894902 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -408.635937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.635937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.725651 (E_RNA) where: Base-Base interactions energy: -311.483 where: short stacking energy: -117.101 Base-Backbone interact. energy: 1.725 local terms energy: -107.967427 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 9.090 (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: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -571.140505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.140505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388388 (E_RNA) where: Base-Base interactions energy: -406.460 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.000 local terms energy: -164.927934 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -47.114 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -571.903211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.403285 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.014 local terms energy: -161.516711 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -555.142048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.142048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.641804 (E_RNA) where: Base-Base interactions energy: -393.244 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.070 local terms energy: -162.327755 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -553.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952352 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.001 local terms energy: -151.197577 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -543.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.522701 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.052 local terms energy: -145.867837 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -518.197710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.197710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.603703 (E_RNA) where: Base-Base interactions energy: -367.727 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.330 local terms energy: -150.590905 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -500.221604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.774515 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -136.051 Base-Backbone interact. energy: -0.312 local terms energy: -140.382091 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -512.668658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.668658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.038498 (E_RNA) where: Base-Base interactions energy: -372.783 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.005 local terms energy: -140.863680 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -431.751737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.751737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.506956 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -116.088 Base-Backbone interact. energy: 0.584 local terms energy: -119.143385 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -35.565 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -410.029328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.945193 (E_RNA) where: Base-Base interactions energy: -306.161 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.215 local terms energy: -112.739470 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -579.406310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497222 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.477504 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -48.613 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -560.252827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580175 (E_RNA) where: Base-Base interactions energy: -394.254 where: short stacking energy: -148.317 Base-Backbone interact. energy: -0.001 local terms energy: -166.324657 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -45.783 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: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -557.143920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491694 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.051 local terms energy: -159.713529 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -547.168286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.168286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452341 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -149.241062 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -46.605 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: 180 Temperature: 1.100000 Total energy: -529.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.305344 (E_RNA) where: Base-Base interactions energy: -382.704 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.696 local terms energy: -147.619089 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -522.998077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.386962 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.359 local terms energy: -138.708281 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -44.076 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -510.277323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.277323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758455 (E_RNA) where: Base-Base interactions energy: -385.081 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.137 local terms energy: -126.420761 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -490.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.922504 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -136.894 Base-Backbone interact. energy: -0.094 local terms energy: -129.417576 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -406.189796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.341605 (E_RNA) where: Base-Base interactions energy: -302.473 where: short stacking energy: -115.886 Base-Backbone interact. energy: 2.893 local terms energy: -108.760955 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -30.266 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: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -430.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.306821 (E_RNA) where: Base-Base interactions energy: -307.227 where: short stacking energy: -115.455 Base-Backbone interact. energy: 0.662 local terms energy: -127.741488 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -573.420076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792922 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.006 local terms energy: -161.876645 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -557.679863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180886 (E_RNA) where: Base-Base interactions energy: -408.975 where: short stacking energy: -164.169 Base-Backbone interact. energy: 0.331 local terms energy: -149.536672 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.335 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: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -566.812570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.011426 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.244 local terms energy: -156.393468 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -546.350375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580567 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.004 local terms energy: -153.404338 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -526.674888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.674888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.882971 (E_RNA) where: Base-Base interactions energy: -383.809 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.009 local terms energy: -144.024289 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -537.716264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911788 (E_RNA) where: Base-Base interactions energy: -385.502 where: short stacking energy: -150.662 Base-Backbone interact. energy: -0.672 local terms energy: -151.737928 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -47.043 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -522.696080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.696080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152192 (E_RNA) where: Base-Base interactions energy: -377.137 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.103 local terms energy: -145.911992 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -497.600538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851297 (E_RNA) where: Base-Base interactions energy: -368.612 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.392 local terms energy: -129.079434 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -392.305055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310668 (E_RNA) where: Base-Base interactions energy: -283.859 where: short stacking energy: -108.267 Base-Backbone interact. energy: 1.050 local terms energy: -114.727913 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -398.163425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.163425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.475483 (E_RNA) where: Base-Base interactions energy: -286.520 where: short stacking energy: -112.828 Base-Backbone interact. energy: 1.861 local terms energy: -124.816196 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -576.185836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.185836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484476 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.123 local terms energy: -168.138005 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -47.569 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: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -571.167829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414300 (E_RNA) where: Base-Base interactions energy: -401.459 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.576 local terms energy: -169.378689 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -553.497263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.643161 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -152.697 Base-Backbone interact. energy: 0.222 local terms energy: -159.290360 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -46.852 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: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -557.157634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.157634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280176 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.587 local terms energy: -160.005774 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.505 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -533.405612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.405612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535257 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.012 local terms energy: -158.889207 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -43.568 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -523.656680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.656680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.801420 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -151.701 Base-Backbone interact. energy: -0.028 local terms energy: -133.005692 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -508.955114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.955114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.550224 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.026 local terms energy: -150.778660 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -511.512590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.726717 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.025 local terms energy: -129.810803 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -416.303055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.303055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.797000 (E_RNA) where: Base-Base interactions energy: -316.200 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.451 local terms energy: -101.146246 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -2.216 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -405.004473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.004473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.524627 (E_RNA) where: Base-Base interactions energy: -290.963 where: short stacking energy: -105.092 Base-Backbone interact. energy: 0.627 local terms energy: -122.188519 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 7.520 (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: 183 Temperature: 0.900000 Total energy: -566.546128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749885 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -154.112 Base-Backbone interact. energy: -0.002 local terms energy: -161.695209 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -560.189810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.189810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255447 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -156.160 Base-Backbone interact. energy: 0.211 local terms energy: -156.770084 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.514 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -551.173082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286053 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.762 local terms energy: -152.649881 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.472 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: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -551.027761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623335 (E_RNA) where: Base-Base interactions energy: -399.218 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.300 local terms energy: -152.104825 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -535.081699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.081699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298269 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.069 local terms energy: -150.385277 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -46.530 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -524.893061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135143 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.043 local terms energy: -141.219947 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -517.056588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.056588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.418323 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -142.752 Base-Backbone interact. energy: -0.005 local terms energy: -139.553265 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -519.984080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.984080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.507457 (E_RNA) where: Base-Base interactions energy: -371.681 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.010 local terms energy: -148.817067 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -420.969499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734739 (E_RNA) where: Base-Base interactions energy: -311.136 where: short stacking energy: -113.613 Base-Backbone interact. energy: 0.175 local terms energy: -115.773650 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -401.668667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.668667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.786855 (E_RNA) where: Base-Base interactions energy: -299.857 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.773 local terms energy: -104.532106 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 3.118 (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: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -570.549852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.549852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651250 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.180 local terms energy: -167.519165 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -557.604337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060392 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.000 local terms energy: -157.475967 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -556.160370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241821 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.120 local terms energy: -160.221594 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.017 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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -534.654765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737087 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -153.016 Base-Backbone interact. energy: -0.021 local terms energy: -139.491437 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -49.254 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -551.879302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962673 (E_RNA) where: Base-Base interactions energy: -401.240 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.156 local terms energy: -150.566007 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -48.189 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -510.964873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.964873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243240 (E_RNA) where: Base-Base interactions energy: -367.524 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.207 local terms energy: -143.511763 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -43.112 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -529.659337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.875770 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.002 local terms energy: -140.742410 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -507.703345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.703345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172728 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.174 local terms energy: -136.709205 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -42.006 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -415.564512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.564512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.029260 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -120.421 Base-Backbone interact. energy: -0.102 local terms energy: -119.793916 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -390.728684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.728684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.767888 (E_RNA) where: Base-Base interactions energy: -284.627 where: short stacking energy: -97.638 Base-Backbone interact. energy: -0.358 local terms energy: -107.782956 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -567.365133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712854 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.001 local terms energy: -164.414470 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -572.389559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427969 (E_RNA) where: Base-Base interactions energy: -404.978 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.000 local terms energy: -167.449452 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.524 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -558.213452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.509918 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.619836 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.063 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -536.717446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.717446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731057 (E_RNA) where: Base-Base interactions energy: -389.641 where: short stacking energy: -148.557 Base-Backbone interact. energy: -0.124 local terms energy: -146.966187 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.345 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -541.340643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.340643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419381 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.010 local terms energy: -147.831108 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -531.576924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.148049 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.002 local terms energy: -139.351566 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -511.116765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.384075 (E_RNA) where: Base-Base interactions energy: -381.731 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.105 local terms energy: -131.277560 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -502.979540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.519155 (E_RNA) where: Base-Base interactions energy: -366.459 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.535 local terms energy: -136.525619 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -457.459035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.459035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.402238 (E_RNA) where: Base-Base interactions energy: -327.003 where: short stacking energy: -120.987 Base-Backbone interact. energy: 1.724 local terms energy: -134.123692 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -391.456536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.659070 (E_RNA) where: Base-Base interactions energy: -286.065 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.341 local terms energy: -113.253478 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 8.203 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -577.896399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.896399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.980504 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.049 local terms energy: -164.613528 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.838 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -558.834594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.868705 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.022 local terms energy: -150.364225 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -554.316456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.316456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452084 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -150.471 Base-Backbone interact. energy: -0.128 local terms energy: -159.261799 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -46.403 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -541.363476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.684120 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.000 local terms energy: -154.222643 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -539.838265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.838265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943082 (E_RNA) where: Base-Base interactions energy: -384.618 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.010 local terms energy: -155.314978 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -47.268 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -527.724222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.853670 (E_RNA) where: Base-Base interactions energy: -380.781 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.003 local terms energy: -147.225959 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -525.828169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.828169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.690106 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.001 local terms energy: -145.719893 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -510.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048172 (E_RNA) where: Base-Base interactions energy: -382.803 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.086 local terms energy: -128.159385 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.032 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -454.122586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.122586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.448942 (E_RNA) where: Base-Base interactions energy: -335.641 where: short stacking energy: -128.716 Base-Backbone interact. energy: 0.726 local terms energy: -123.533753 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -366.366738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906406 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -102.395 Base-Backbone interact. energy: -0.832 local terms energy: -114.317415 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -565.066739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.206586 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.002 local terms energy: -163.531231 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -558.641044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882919 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -156.338 Base-Backbone interact. energy: -0.001 local terms energy: -158.567892 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -560.160877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.160877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.329539 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.004 local terms energy: -160.211337 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -538.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.070664 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -151.859 Base-Backbone interact. energy: -0.001 local terms energy: -149.559932 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -528.347882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.347882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.422164 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -140.989 Base-Backbone interact. energy: -0.004 local terms energy: -148.778427 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -45.581 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -535.518565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.518565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886097 (E_RNA) where: Base-Base interactions energy: -387.393 where: short stacking energy: -154.127 Base-Backbone interact. energy: 0.603 local terms energy: -149.329576 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -525.350217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.623897 (E_RNA) where: Base-Base interactions energy: -370.172 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.588 local terms energy: -154.863737 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -43.945 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -507.109385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.109385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.497001 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.109 local terms energy: -146.962566 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.094 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: 187 Temperature: 1.300000 Total energy: -506.344305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.344305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.933746 (E_RNA) where: Base-Base interactions energy: -376.025 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.317 local terms energy: -132.041826 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -360.071850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.071850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.076524 (E_RNA) where: Base-Base interactions energy: -263.390 where: short stacking energy: -102.765 Base-Backbone interact. energy: 0.605 local terms energy: -105.437387 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -565.133278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.133278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.282287 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.575 local terms energy: -154.255658 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -565.888442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.888442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.981609 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.000 local terms energy: -161.940465 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -48.774 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -552.758316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.008174 (E_RNA) where: Base-Base interactions energy: -397.496 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.199 local terms energy: -155.312357 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -46.126 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: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -533.686616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.686616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.981030 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.169 local terms energy: -150.356034 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -530.779894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.524656 (E_RNA) where: Base-Base interactions energy: -384.989 where: short stacking energy: -152.320 Base-Backbone interact. energy: -0.723 local terms energy: -145.812894 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -46.187 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -521.238180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.238180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.522326 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.004 local terms energy: -138.611428 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -42.910 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -510.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.596993 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.169 local terms energy: -138.210733 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -45.173 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: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -507.885105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.885105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.177482 (E_RNA) where: Base-Base interactions energy: -375.489 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.593 local terms energy: -132.095376 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -42.271 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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -506.628811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.628811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.819688 (E_RNA) where: Base-Base interactions energy: -370.635 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.012 local terms energy: -136.665419 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -371.172572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311495 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -96.056 Base-Backbone interact. energy: 0.409 local terms energy: -126.032105 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -572.871771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.871771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156444 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -159.112 Base-Backbone interact. energy: -0.009 local terms energy: -165.540105 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -562.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.131731 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.004 local terms energy: -161.517991 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -554.087598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312876 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -157.210 Base-Backbone interact. energy: -0.133 local terms energy: -158.521413 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -538.998387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.998387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471434 (E_RNA) where: Base-Base interactions energy: -380.832 where: short stacking energy: -143.296 Base-Backbone interact. energy: 0.044 local terms energy: -159.007094 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.439839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.439839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.763095 (E_RNA) where: Base-Base interactions energy: -391.921 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.001 local terms energy: -146.840521 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -522.615047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.615047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728612 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -148.716 Base-Backbone interact. energy: 0.137 local terms energy: -140.103750 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -504.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.962506 (E_RNA) where: Base-Base interactions energy: -362.837 where: short stacking energy: -136.527 Base-Backbone interact. energy: -0.226 local terms energy: -141.900085 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.742 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -518.168151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.827830 (E_RNA) where: Base-Base interactions energy: -380.519 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.011 local terms energy: -138.298588 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.392 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: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -501.243651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.243651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.919252 (E_RNA) where: Base-Base interactions energy: -359.367 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.020 local terms energy: -142.531853 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -384.448800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808855 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.634 local terms energy: -125.768802 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 8.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -555.665583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897739 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.149 local terms energy: -153.168027 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -47.299 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -560.545902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.868169 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.004 local terms energy: -164.085234 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -554.092807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.774762 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.008 local terms energy: -163.608134 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -557.777216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042239 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.239 local terms energy: -165.628969 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.688 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -541.480740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.569650 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.140 local terms energy: -146.534898 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -45.427 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: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -525.165478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.433522 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.503 local terms energy: -145.421454 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -521.795502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.795502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419570 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.001 local terms energy: -154.007853 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.069 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -514.510739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.510739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642031 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -145.505 Base-Backbone interact. energy: -0.290 local terms energy: -140.061548 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -45.054 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -496.663351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072884 (E_RNA) where: Base-Base interactions energy: -357.528 where: short stacking energy: -138.826 Base-Backbone interact. energy: 2.693 local terms energy: -142.238617 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -40.122 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -375.678874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396009 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -107.388 Base-Backbone interact. energy: 0.488 local terms energy: -127.507133 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -559.605111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829747 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.598 local terms energy: -164.184811 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -561.047978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.001804 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.265 local terms energy: -169.870037 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -553.086710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.086710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426253 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.038 local terms energy: -159.227818 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -557.586070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952758 (E_RNA) where: Base-Base interactions energy: -400.495 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.580 local terms energy: -157.103891 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -533.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379373 (E_RNA) where: Base-Base interactions energy: -384.469 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.353 local terms energy: -148.557395 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -44.211 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -544.030107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.131419 (E_RNA) where: Base-Base interactions energy: -387.123 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.291 local terms energy: -156.718255 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.249 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -515.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.164423 (E_RNA) where: Base-Base interactions energy: -388.429 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.009 local terms energy: -127.727074 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -517.581437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113977 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.284 local terms energy: -139.276459 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -45.519 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -478.028002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.028002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.497114 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -128.942 Base-Backbone interact. energy: -0.011 local terms energy: -126.237730 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -42.019 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -383.236990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.236990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.156319 (E_RNA) where: Base-Base interactions energy: -291.068 where: short stacking energy: -99.074 Base-Backbone interact. energy: 0.207 local terms energy: -106.704728 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 12.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -570.619507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771846 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.067 local terms energy: -168.940519 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -47.999 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: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -552.717885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021881 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.617 local terms energy: -151.668355 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.025 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -563.559585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.559585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.679946 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.006 local terms energy: -162.240767 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -546.810168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.810168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.560690 (E_RNA) where: Base-Base interactions energy: -384.084 where: short stacking energy: -148.962 Base-Backbone interact. energy: -0.972 local terms energy: -162.504590 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -535.788428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.788428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.181087 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.060 local terms energy: -146.026680 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -533.243453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.243453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.807296 (E_RNA) where: Base-Base interactions energy: -377.833 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.374 local terms energy: -155.600530 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.727 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -515.410514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.772246 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -137.992 Base-Backbone interact. energy: -0.001 local terms energy: -146.158443 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -39.813 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.365152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.595149 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -145.892 Base-Backbone interact. energy: -0.051 local terms energy: -137.264724 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -45.421 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -479.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632629 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.125 local terms energy: -121.515524 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -376.973196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.973196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.787950 (E_RNA) where: Base-Base interactions energy: -286.180 where: short stacking energy: -102.584 Base-Backbone interact. energy: 1.356 local terms energy: -101.437676 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -566.570881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.757479 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.002 local terms energy: -163.548672 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -553.798722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.831613 (E_RNA) where: Base-Base interactions energy: -397.538 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.050 local terms energy: -156.499894 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -552.556029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.556029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.774445 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.031 local terms energy: -152.490747 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.765 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: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -547.913263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224153 (E_RNA) where: Base-Base interactions energy: -389.267 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.956606 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -542.860573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.312800 (E_RNA) where: Base-Base interactions energy: -386.578 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.154 local terms energy: -156.581314 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -535.901794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.901794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187660 (E_RNA) where: Base-Base interactions energy: -380.712 where: short stacking energy: -152.565 Base-Backbone interact. energy: -0.007 local terms energy: -155.468225 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -536.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161227 (E_RNA) where: Base-Base interactions energy: -395.241 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.366 local terms energy: -141.554759 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -495.945327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.945327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.136947 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.197 local terms energy: -135.011670 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -39.945 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.608185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881696 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -142.925 Base-Backbone interact. energy: -0.122 local terms energy: -117.711522 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -404.555918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.346615 (E_RNA) where: Base-Base interactions energy: -288.621 where: short stacking energy: -113.637 Base-Backbone interact. energy: 0.441 local terms energy: -126.974203 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -562.638724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785792 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.772 local terms energy: -156.949173 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.903 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -543.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171989 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -154.292 Base-Backbone interact. energy: -0.217 local terms energy: -149.213795 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -554.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770423 (E_RNA) where: Base-Base interactions energy: -390.353 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.001 local terms energy: -164.432388 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.490142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.490142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715252 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.003 local terms energy: -156.875025 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -46.721 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: 194 Temperature: 1.100000 Total energy: -537.104651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.104651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.180318 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.127 local terms energy: -155.504435 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -519.905755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.905755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.004230 (E_RNA) where: Base-Base interactions energy: -378.426 where: short stacking energy: -147.144 Base-Backbone interact. energy: -0.071 local terms energy: -141.506898 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -42.920 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: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -502.773767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.773767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.296269 (E_RNA) where: Base-Base interactions energy: -367.174 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.165 local terms energy: -135.957372 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -43.304 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -506.181532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.958375 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.163 local terms energy: -136.057597 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -42.538 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -507.746265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.746265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050594 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -136.497 Base-Backbone interact. energy: -0.281 local terms energy: -137.536278 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -371.693334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.693334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.390714 (E_RNA) where: Base-Base interactions energy: -276.794 where: short stacking energy: -96.594 Base-Backbone interact. energy: -0.092 local terms energy: -104.892843 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 9.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -572.797609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062168 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -164.633 Base-Backbone interact. energy: 0.540 local terms energy: -164.719264 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.237 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -563.689865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.689865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.021029 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.127 local terms energy: -167.428214 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.758 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: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -536.191582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.191582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738664 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.105 local terms energy: -152.617334 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -541.776718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037147 (E_RNA) where: Base-Base interactions energy: -394.182 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.002 local terms energy: -147.853493 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -46.300 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -546.375571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.886371 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.244 local terms energy: -151.075063 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -525.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.757950 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.777 local terms energy: -144.514322 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.493 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -514.005292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.508741 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.153 local terms energy: -128.338508 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -508.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547522 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -138.272 Base-Backbone interact. energy: -0.632 local terms energy: -137.721816 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -493.906764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.906764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.561641 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.046 local terms energy: -134.278416 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -394.937914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.937914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336778 (E_RNA) where: Base-Base interactions energy: -280.439 where: short stacking energy: -98.872 Base-Backbone interact. energy: 2.219 local terms energy: -118.116898 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -571.811502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.189189 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.070 local terms energy: -161.682900 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -561.042564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.227587 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.398 local terms energy: -160.391079 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -44.543 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: 196 Temperature: 1.000000 Total energy: -548.385404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.385404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812506 (E_RNA) where: Base-Base interactions energy: -387.705 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.029 local terms energy: -161.077783 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -45.013 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -535.037193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.037193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233898 (E_RNA) where: Base-Base interactions energy: -391.470 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.244 local terms energy: -143.520110 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -533.985668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327543 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.008 local terms energy: -150.950604 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.444 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: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -536.575955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.575955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784460 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.004 local terms energy: -152.371906 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -509.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.747179 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.132 local terms energy: -142.243100 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -43.445 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -516.027852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177988 (E_RNA) where: Base-Base interactions energy: -372.573 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.012 local terms energy: -143.593089 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -42.562 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -489.358729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.358729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.888330 (E_RNA) where: Base-Base interactions energy: -362.359 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.157 local terms energy: -127.372074 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -41.601 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -388.844542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.844542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299210 (E_RNA) where: Base-Base interactions energy: -282.607 where: short stacking energy: -93.489 Base-Backbone interact. energy: 5.475 local terms energy: -114.167023 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 2.455 (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: 197 Temperature: 0.900000 Total energy: -553.307106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.642829 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.003 local terms energy: -159.159295 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -45.507 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -559.194517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.194517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241275 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -160.838 Base-Backbone interact. energy: 1.027 local terms energy: -153.764894 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.835 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -559.613717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873267 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.122 local terms energy: -163.206853 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -536.686007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.686007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.369622 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.051 local terms energy: -144.215222 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.002 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -522.464452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.464452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.718795 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -140.992 Base-Backbone interact. energy: -1.261 local terms energy: -145.950407 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -532.576978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.576978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.098810 (E_RNA) where: Base-Base interactions energy: -386.720 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.005 local terms energy: -146.373783 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -521.546218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.546218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033861 (E_RNA) where: Base-Base interactions energy: -376.064 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.728 local terms energy: -147.296948 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -517.003421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336842 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.579 local terms energy: -146.704087 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.799 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -499.246861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.246861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.595700 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.008 local terms energy: -131.702147 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -367.263308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.263308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466234 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -109.269 Base-Backbone interact. energy: -0.957 local terms energy: -111.473593 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 12.203 (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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -560.737103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935179 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.647 local terms energy: -160.249214 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.727 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -559.820056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.820056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073611 (E_RNA) where: Base-Base interactions energy: -407.458 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.614680 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -567.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114973 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.044 local terms energy: -163.037923 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.043 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: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -554.289104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731890 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -155.725 Base-Backbone interact. energy: 0.969 local terms energy: -157.217848 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -540.872683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.872683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200021 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -152.887 Base-Backbone interact. energy: -0.006 local terms energy: -149.241895 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -529.216981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.216981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757421 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -151.506 Base-Backbone interact. energy: 0.088 local terms energy: -146.385517 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -504.780523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.780523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.117749 (E_RNA) where: Base-Base interactions energy: -366.862 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.014 local terms energy: -138.241909 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -503.765910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.765910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.103432 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.544 local terms energy: -142.701850 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -41.238 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -484.665565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.665565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658660 (E_RNA) where: Base-Base interactions energy: -342.759 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.243 local terms energy: -142.656644 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.825 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -390.776586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.952810 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -103.786 Base-Backbone interact. energy: -0.175 local terms energy: -108.755147 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -562.254317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.254317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.280634 (E_RNA) where: Base-Base interactions energy: -396.409 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.053 local terms energy: -165.818666 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -568.356136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545372 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.041 local terms energy: -168.946015 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -48.419 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: 199 Temperature: 1.000000 Total energy: -557.173866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.173866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370176 (E_RNA) where: Base-Base interactions energy: -407.699 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.291 local terms energy: -149.379303 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -49.544 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -543.488221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.488221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.525226 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -150.637381 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -47.627 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: 199 Temperature: 1.100000 Total energy: -538.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502947 (E_RNA) where: Base-Base interactions energy: -385.400 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.291 local terms energy: -153.812531 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.394726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829560 (E_RNA) where: Base-Base interactions energy: -375.106 where: short stacking energy: -147.380 Base-Backbone interact. energy: -0.001 local terms energy: -140.722512 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -45.543 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: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -519.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918564 (E_RNA) where: Base-Base interactions energy: -383.648 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.045 local terms energy: -136.225525 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -45.208 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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -494.314445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.314445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879702 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.291 local terms energy: -139.930405 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -39.543 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -498.898039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.898039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.273425 (E_RNA) where: Base-Base interactions energy: -367.716 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.157 local terms energy: -131.400250 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -361.228393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.415731 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -97.141 Base-Backbone interact. energy: 1.309 local terms energy: -115.667790 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -22.490 Dist. restrs. and SS energy: 5.187 (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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -565.987003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343738 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.009 local terms energy: -164.308991 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -565.753938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.753938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153736 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.066 local terms energy: -161.623118 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.767 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -551.571476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850960 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.021 local terms energy: -164.227949 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -545.673402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036872 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -154.633 Base-Backbone interact. energy: -0.000 local terms energy: -148.491118 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.553 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: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -534.338935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.338935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.711685 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.002 local terms energy: -150.284145 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.700 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: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -525.123168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.123168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945604 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.391 local terms energy: -152.657553 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -510.525073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632526 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.183 local terms energy: -131.983618 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -44.329 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -521.730648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913068 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.001 local terms energy: -126.263096 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -44.351 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: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -507.687464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830027 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -137.507 Base-Backbone interact. energy: -0.758 local terms energy: -141.223023 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -44.870 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -358.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961379 (E_RNA) where: Base-Base interactions energy: -273.814 where: short stacking energy: -92.890 Base-Backbone interact. energy: 3.411 local terms energy: -92.270331 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -561.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.623367 (E_RNA) where: Base-Base interactions energy: -401.164 where: short stacking energy: -156.193 Base-Backbone interact. energy: -0.389 local terms energy: -160.070552 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -566.745333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075604 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.202 local terms energy: -165.516340 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.621 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -555.389913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637272 (E_RNA) where: Base-Base interactions energy: -401.223 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.226 local terms energy: -154.188392 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -46.982 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -545.529718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.529718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.005813 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.002 local terms energy: -160.492519 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -47.209 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: 201 Temperature: 1.100000 Total energy: -530.577263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626983 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -144.060 Base-Backbone interact. energy: 0.706 local terms energy: -155.224731 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -539.203535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.743127 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.168 local terms energy: -152.297092 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -524.251689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.251689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.364678 (E_RNA) where: Base-Base interactions energy: -373.514 where: short stacking energy: -143.765 Base-Backbone interact. energy: -0.013 local terms energy: -151.349717 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -499.032299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.032299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.668690 (E_RNA) where: Base-Base interactions energy: -361.475 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.012 local terms energy: -138.180926 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.534 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: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -503.244651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.336260 (E_RNA) where: Base-Base interactions energy: -365.207 where: short stacking energy: -138.063 Base-Backbone interact. energy: -0.342 local terms energy: -137.786630 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -41.302 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -379.092389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.092389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595145 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -92.903 Base-Backbone interact. energy: -0.154 local terms energy: -125.981114 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -571.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478606 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.112 local terms energy: -157.673945 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -556.234784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458653 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.049 local terms energy: -164.060190 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -551.792627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.920303 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.002 local terms energy: -152.974481 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.055 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: 202 Temperature: 1.050000 Total energy: -547.922221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138407 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.136 local terms energy: -161.296510 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -537.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.039251 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.649 local terms energy: -134.568275 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -532.759864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.759864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973012 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.073 local terms energy: -151.149819 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -42.886 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: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -510.449600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.449600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327548 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.113 local terms energy: -143.030591 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -44.196 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -504.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.813478 (E_RNA) where: Base-Base interactions energy: -371.364 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.325 local terms energy: -133.124952 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -43.609 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -492.197435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.197435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.488973 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -136.187 Base-Backbone interact. energy: -0.346 local terms energy: -121.424043 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -41.585 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -346.418115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.418115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.237093 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -97.415 Base-Backbone interact. energy: 2.441 local terms energy: -101.424460 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 15.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -566.443543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.756521 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.230 local terms energy: -163.717033 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -554.779507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991825 (E_RNA) where: Base-Base interactions energy: -393.221 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.493 local terms energy: -161.277886 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -552.833547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131801 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.280 local terms energy: -158.552415 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.253 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: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -547.223139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.223139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.810222 (E_RNA) where: Base-Base interactions energy: -395.121 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.002 local terms energy: -152.687531 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -551.127017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234620 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.018 local terms energy: -156.299319 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -47.866 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: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -520.703073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.703073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.872403 (E_RNA) where: Base-Base interactions energy: -380.946 where: short stacking energy: -146.599 Base-Backbone interact. energy: 0.479 local terms energy: -140.405802 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.034 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -513.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.333951 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -141.532 Base-Backbone interact. energy: -0.005 local terms energy: -143.292456 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -42.165 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -500.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.933815 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.021 local terms energy: -125.671294 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -41.957 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -504.753695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097199 (E_RNA) where: Base-Base interactions energy: -373.629 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.002 local terms energy: -137.947653 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -338.671786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.671786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431750 (E_RNA) where: Base-Base interactions energy: -255.828 where: short stacking energy: -93.269 Base-Backbone interact. energy: -1.439 local terms energy: -94.164050 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 12.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -576.610365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739816 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -155.746443 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -558.506883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.931959 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.003 local terms energy: -152.860127 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.881 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: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -563.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575523 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.912 local terms energy: -160.499152 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.322 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: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -550.204302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810804 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.002 local terms energy: -158.403389 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.641 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -530.123497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.396536 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.004 local terms energy: -147.017864 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -531.610345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.610345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.975223 (E_RNA) where: Base-Base interactions energy: -377.040 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.296 local terms energy: -154.639407 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -43.051 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: 204 Temperature: 1.200000 Total energy: -525.811767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.307057 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.162 local terms energy: -144.334735 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.664100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.749290 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.001 local terms energy: -141.160656 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.364 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -507.951679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.880106 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.045 local terms energy: -121.715495 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -320.435327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.435327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.149701 (E_RNA) where: Base-Base interactions energy: -242.302 where: short stacking energy: -84.354 Base-Backbone interact. energy: 2.197 local terms energy: -95.845726 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 13.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -573.795947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.887038 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.001 local terms energy: -163.865256 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.227 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -564.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274594 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.007 local terms energy: -160.642441 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.747 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -549.829958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.050022 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -145.200440 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.212 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -528.497590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.497590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.596288 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.012 local terms energy: -133.330658 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -549.623237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940587 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.024 local terms energy: -154.840086 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -518.991549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.343904 (E_RNA) where: Base-Base interactions energy: -379.311 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.001 local terms energy: -140.031490 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -44.022 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -512.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.086053 (E_RNA) where: Base-Base interactions energy: -373.636 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.004 local terms energy: -139.445923 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -518.108182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.108182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644198 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.644 local terms energy: -127.605019 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -46.660 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: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -501.863542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137692 (E_RNA) where: Base-Base interactions energy: -357.374 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.061 local terms energy: -145.893171 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -332.671007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.671007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.214908 (E_RNA) where: Base-Base interactions energy: -240.909 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.674 local terms energy: -96.631773 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -566.937010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.937010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168579 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.358 local terms energy: -168.241388 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.767 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -563.566612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601775 (E_RNA) where: Base-Base interactions energy: -402.686 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.028 local terms energy: -160.887864 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -50.666 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: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -548.565510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.565510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622799 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.042 local terms energy: -155.549523 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.487 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -553.688987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.688987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835625 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.253 local terms energy: -152.341395 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -48.772 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -548.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.206487 (E_RNA) where: Base-Base interactions energy: -392.065 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.416 local terms energy: -155.725995 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -523.346071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.346071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760074 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.038 local terms energy: -141.233658 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.623 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: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -512.456775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.456775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.758253 (E_RNA) where: Base-Base interactions energy: -368.510 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.136 local terms energy: -144.992418 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -519.784994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.784994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916844 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -138.478 Base-Backbone interact. energy: -0.033 local terms energy: -149.920654 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -502.654070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.654070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.658877 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.729 local terms energy: -138.196278 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -331.637645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.637645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206506 (E_RNA) where: Base-Base interactions energy: -245.210 where: short stacking energy: -89.278 Base-Backbone interact. energy: 2.137 local terms energy: -95.132608 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 6.569 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -557.427011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601733 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -157.671 Base-Backbone interact. energy: 0.497 local terms energy: -159.938373 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -563.709015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987140 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.005 local terms energy: -166.246760 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -47.076 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: 207 Temperature: 1.000000 Total energy: -550.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578668 (E_RNA) where: Base-Base interactions energy: -397.742 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.616 local terms energy: -152.220218 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.580 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -555.308792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.308792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435896 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.001 local terms energy: -158.099189 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -536.299367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.299367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.563819 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -142.629 Base-Backbone interact. energy: -0.720 local terms energy: -154.251348 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -527.758669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.758669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283445 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.579 local terms energy: -149.439670 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.252 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -514.294625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.294625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675700 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -143.230 Base-Backbone interact. energy: -0.077 local terms energy: -138.528065 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -44.179 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.212651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016640 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.843 local terms energy: -137.888630 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -45.619 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: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -507.856220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.856220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.183765 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -149.377 Base-Backbone interact. energy: -0.106 local terms energy: -130.594950 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -338.366597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.366597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.030007 (E_RNA) where: Base-Base interactions energy: -241.154 where: short stacking energy: -83.692 Base-Backbone interact. energy: 3.845 local terms energy: -106.720525 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.929 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -575.735758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.887993 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.283 local terms energy: -168.034057 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -547.883853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.404685 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -151.904 Base-Backbone interact. energy: -0.013 local terms energy: -157.842173 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -554.670784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.670784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.780203 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.076 local terms energy: -162.636573 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -536.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906497 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.006 local terms energy: -147.073280 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -527.713518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.713518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880464 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -146.080 Base-Backbone interact. energy: -0.122 local terms energy: -148.962724 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -533.612404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.612404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976442 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.001 local terms energy: -154.566688 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -524.173584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.726546 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.114 local terms energy: -146.339163 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -525.071147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.071147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.405133 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -144.571 Base-Backbone interact. energy: -0.004 local terms energy: -140.388925 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -496.027993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.027993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.644078 (E_RNA) where: Base-Base interactions energy: -362.987 where: short stacking energy: -132.876 Base-Backbone interact. energy: -0.185 local terms energy: -133.472215 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -39.151 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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -335.218945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.218945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.232595 (E_RNA) where: Base-Base interactions energy: -242.575 where: short stacking energy: -92.789 Base-Backbone interact. energy: 5.868 local terms energy: -110.381639 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 11.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -571.344236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.344236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560998 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.020 local terms energy: -161.480269 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -50.263 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -558.166104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.166104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.069345 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.165 local terms energy: -154.194070 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -552.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030310 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.004 local terms energy: -159.108415 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -548.144471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420202 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.005 local terms energy: -148.728855 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -528.007199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.380326 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.248 local terms energy: -152.023915 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -44.806 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -541.941410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.260750 (E_RNA) where: Base-Base interactions energy: -393.817 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.000 local terms energy: -148.443216 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -531.079515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.079515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395890 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.006 local terms energy: -144.519428 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -496.359461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.733524 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.005 local terms energy: -135.908445 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -519.832581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.832581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.439789 (E_RNA) where: Base-Base interactions energy: -366.633 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.058 local terms energy: -153.846584 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.607 (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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -359.833802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.833802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.694481 (E_RNA) where: Base-Base interactions energy: -252.566 where: short stacking energy: -105.281 Base-Backbone interact. energy: -1.555 local terms energy: -114.573825 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -568.155572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.155572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335205 (E_RNA) where: Base-Base interactions energy: -411.443 where: short stacking energy: -159.218 Base-Backbone interact. energy: -0.570 local terms energy: -156.322829 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -45.819 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: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -569.031603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.031603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235828 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.000 local terms energy: -168.660894 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -46.989 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: 210 Temperature: 1.000000 Total energy: -557.103980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194736 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.168 local terms energy: -164.545829 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.278 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -539.745962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.745962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294500 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.008 local terms energy: -142.822334 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -540.326931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.870984 (E_RNA) where: Base-Base interactions energy: -387.426 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.622 local terms energy: -152.823098 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -524.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478486 (E_RNA) where: Base-Base interactions energy: -373.943 where: short stacking energy: -146.207 Base-Backbone interact. energy: 0.305 local terms energy: -150.840585 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -40.437 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -514.236485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.236485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.607532 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.017 local terms energy: -126.914744 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -501.649093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.649093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.998854 (E_RNA) where: Base-Base interactions energy: -376.285 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.023 local terms energy: -125.690725 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -45.463 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -519.659201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224820 (E_RNA) where: Base-Base interactions energy: -380.125 where: short stacking energy: -145.253 Base-Backbone interact. energy: -1.013 local terms energy: -139.086743 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -42.885 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: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -353.387068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.387068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.801570 (E_RNA) where: Base-Base interactions energy: -252.230 where: short stacking energy: -96.161 Base-Backbone interact. energy: 3.712 local terms energy: -114.235726 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -566.824963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.016687 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.186 local terms energy: -163.725484 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -566.581699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728854 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.001 local terms energy: -164.129539 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -562.294947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445176 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.477259 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -537.931444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.110075 (E_RNA) where: Base-Base interactions energy: -386.011 where: short stacking energy: -155.360 Base-Backbone interact. energy: -0.003 local terms energy: -152.238821 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -536.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998264 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.028 local terms energy: -148.169127 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -542.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.790931 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.002 local terms energy: -151.865150 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -513.515291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.936861 (E_RNA) where: Base-Base interactions energy: -365.898 where: short stacking energy: -139.644 Base-Backbone interact. energy: -0.004 local terms energy: -148.034117 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -523.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924736 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -150.390 Base-Backbone interact. energy: 1.087 local terms energy: -144.676784 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -498.883352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220149 (E_RNA) where: Base-Base interactions energy: -372.116 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.025 local terms energy: -127.078822 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -338.169354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.169354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308896 (E_RNA) where: Base-Base interactions energy: -257.270 where: short stacking energy: -96.437 Base-Backbone interact. energy: 1.473 local terms energy: -89.512499 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -564.173838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235936 (E_RNA) where: Base-Base interactions energy: -409.452 where: short stacking energy: -162.114 Base-Backbone interact. energy: -0.158 local terms energy: -154.625909 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -566.802103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.802103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048524 (E_RNA) where: Base-Base interactions energy: -400.780 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.004 local terms energy: -166.264288 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.043959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.043959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254610 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.001 local terms energy: -157.843083 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.212 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: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -554.290625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511183 (E_RNA) where: Base-Base interactions energy: -396.539 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.163 local terms energy: -158.484437 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -542.814637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.814637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932877 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.002 local terms energy: -149.763807 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -522.901740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.202248 (E_RNA) where: Base-Base interactions energy: -382.360 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.003 local terms energy: -140.839523 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.849 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: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -511.047865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.047865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402820 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.005 local terms energy: -133.239061 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -511.548607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699668 (E_RNA) where: Base-Base interactions energy: -375.708 where: short stacking energy: -146.602 Base-Backbone interact. energy: -0.366 local terms energy: -135.625735 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.825 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: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.928354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.359286 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.911 local terms energy: -139.257015 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -309.672616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.672616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.698766 (E_RNA) where: Base-Base interactions energy: -225.392 where: short stacking energy: -83.841 Base-Backbone interact. energy: 1.426 local terms energy: -100.099574 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 14.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -563.370713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.370713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.600551 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.237 local terms energy: -155.008036 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.132 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: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -561.870833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.870833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.209188 (E_RNA) where: Base-Base interactions energy: -395.174 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.000 local terms energy: -167.035066 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -550.416654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.837825 (E_RNA) where: Base-Base interactions energy: -397.652 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.043 local terms energy: -153.142129 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -552.624808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116944 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.001 local terms energy: -153.619019 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.355 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: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -541.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.658028 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.139 local terms energy: -153.590167 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -528.790669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.790669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.180466 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.344 local terms energy: -145.547720 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -513.539795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.865078 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.403 local terms energy: -142.448564 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -45.243 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: 213 Temperature: 1.250000 Total energy: -496.883680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.883680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.316851 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -134.872 Base-Backbone interact. energy: 0.188 local terms energy: -133.547591 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -497.165462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.428155 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -143.733 Base-Backbone interact. energy: -1.009 local terms energy: -125.253453 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -42.988 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: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -330.162466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.162466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.716761 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.032 local terms energy: -110.334249 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 25.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -576.023512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.438942 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -164.976 Base-Backbone interact. energy: -0.002 local terms energy: -166.538622 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -46.052 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -568.360003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570838 (E_RNA) where: Base-Base interactions energy: -400.705 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.002 local terms energy: -169.983734 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -560.243824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.243824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713916 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.004 local terms energy: -155.743368 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -548.018468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457415 (E_RNA) where: Base-Base interactions energy: -391.906 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.094 local terms energy: -156.456998 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -535.391956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.391956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679783 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.194 local terms energy: -147.746729 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -524.040830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.251460 (E_RNA) where: Base-Base interactions energy: -393.896 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.588 local terms energy: -129.767520 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -46.174 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -506.877102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.228343 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -141.578 Base-Backbone interact. energy: -0.015 local terms energy: -138.710683 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -491.831218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157488 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.290 local terms energy: -131.141819 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -497.773200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.951969 (E_RNA) where: Base-Base interactions energy: -365.267 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.002 local terms energy: -132.682443 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -41.392 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: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -335.822882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.822882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219908 (E_RNA) where: Base-Base interactions energy: -240.856 where: short stacking energy: -92.491 Base-Backbone interact. energy: 1.511 local terms energy: -111.875234 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -569.363702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446743 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.017 local terms energy: -164.805453 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.779 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -566.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766506 (E_RNA) where: Base-Base interactions energy: -401.142 where: short stacking energy: -151.518 Base-Backbone interact. energy: -0.073 local terms energy: -165.551593 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.210 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -560.205568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422399 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.409 local terms energy: -162.552468 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -553.012741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446896 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.002 local terms energy: -159.387582 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -530.406657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.572106 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.008 local terms energy: -151.251719 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -44.656 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -520.104850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.382823 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.121 local terms energy: -143.505736 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -43.759 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: 215 Temperature: 1.200000 Total energy: -503.713599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.218615 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.234 local terms energy: -129.410679 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -487.889609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.319216 (E_RNA) where: Base-Base interactions energy: -369.016 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.006 local terms energy: -119.296680 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -41.269 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -484.915632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.915632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.538115 (E_RNA) where: Base-Base interactions energy: -362.480 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.583 local terms energy: -123.439954 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -303.596087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.596087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.361733 (E_RNA) where: Base-Base interactions energy: -226.558 where: short stacking energy: -80.878 Base-Backbone interact. energy: 6.622 local terms energy: -98.425878 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 14.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -571.647853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.647853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808170 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.006 local terms energy: -166.978665 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.349 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -563.254967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.254967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.317855 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -158.940 Base-Backbone interact. energy: 0.555 local terms energy: -163.804711 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.707 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -552.370510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.370510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989755 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.004 local terms energy: -160.292960 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -554.760847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.760847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851412 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.001 local terms energy: -165.020213 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -520.189862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.189862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.223794 (E_RNA) where: Base-Base interactions energy: -389.270 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.001 local terms energy: -130.953389 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -520.049746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225168 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.005 local terms energy: -146.957646 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -517.771007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.652368 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.002 local terms energy: -145.151514 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -506.688286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.977319 (E_RNA) where: Base-Base interactions energy: -384.012 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.667 local terms energy: -122.297613 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -41.257 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: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -488.037643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.037643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.495993 (E_RNA) where: Base-Base interactions energy: -358.178 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.050 local terms energy: -130.268137 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.558 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -295.867861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.867861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.151095 (E_RNA) where: Base-Base interactions energy: -211.921 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.904 local terms energy: -93.326090 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -575.584650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694441 (E_RNA) where: Base-Base interactions energy: -407.244 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.239 local terms energy: -168.211057 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -51.432 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -557.293395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.293395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824680 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.001 local terms energy: -156.676490 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.668 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -545.663046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069282 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -151.661 Base-Backbone interact. energy: 1.041 local terms energy: -156.444890 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -43.143 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -525.667661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.667661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917759 (E_RNA) where: Base-Base interactions energy: -382.058 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.068 local terms energy: -143.791452 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -524.363783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.363783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.911189 (E_RNA) where: Base-Base interactions energy: -383.514 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.178 local terms energy: -141.219155 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -512.515362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.515362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.749559 (E_RNA) where: Base-Base interactions energy: -377.149 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.585 local terms energy: -135.015457 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -505.315345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.785546 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.022 local terms energy: -137.856541 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.350 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -503.630818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.630818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.974850 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -152.508 Base-Backbone interact. energy: 0.287 local terms energy: -123.604164 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -509.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.988629 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.239 local terms energy: -132.134264 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -364.581506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.167875 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -97.426 Base-Backbone interact. energy: 2.105 local terms energy: -114.486013 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -570.657692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.976404 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.020 local terms energy: -169.991651 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.257 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -572.691579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.903879 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.246 local terms energy: -162.725633 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -525.588711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.588711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.673792 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.073 local terms energy: -148.916093 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.603 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: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -554.820817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.820817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.023521 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.043 local terms energy: -151.935134 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.082 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -532.249306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.587006 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.001 local terms energy: -137.580826 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -534.292505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.577149 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.003 local terms energy: -145.804988 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -513.004744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.004744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340046 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.063 local terms energy: -150.845401 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -490.751421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.751421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.083892 (E_RNA) where: Base-Base interactions energy: -355.967 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.102 local terms energy: -135.014885 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -41.665 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: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -497.438067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.438067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.071112 (E_RNA) where: Base-Base interactions energy: -368.872 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.005 local terms energy: -129.193321 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -383.830074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.830074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967065 (E_RNA) where: Base-Base interactions energy: -274.925 where: short stacking energy: -105.741 Base-Backbone interact. energy: -0.175 local terms energy: -117.197289 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -570.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855460 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.005 local terms energy: -165.907528 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -50.197 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -543.663514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.663514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071324 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.045 local terms energy: -158.925872 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -546.196140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.241411 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.011 local terms energy: -159.409989 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -532.812897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.034524 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.002 local terms energy: -148.489795 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.652 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: 219 Temperature: 1.100000 Total energy: -541.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214839 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.030 local terms energy: -150.993435 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.742 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -537.593767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824823 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.010 local terms energy: -157.697714 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -501.961287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.961287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402531 (E_RNA) where: Base-Base interactions energy: -366.761 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.173 local terms energy: -135.468040 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -44.754 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -494.580909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.580909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171161 (E_RNA) where: Base-Base interactions energy: -367.217 where: short stacking energy: -139.698 Base-Backbone interact. energy: 0.463 local terms energy: -129.279947 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -501.763607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.763607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.172282 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.021 local terms energy: -134.321517 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.300 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -394.134883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.184754 (E_RNA) where: Base-Base interactions energy: -290.656 where: short stacking energy: -105.746 Base-Backbone interact. energy: -0.848 local terms energy: -105.680361 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -571.106313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528109 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.006 local terms energy: -167.062171 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -49.567 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: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -554.479180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803005 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -158.079 Base-Backbone interact. energy: -1.253 local terms energy: -154.421437 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -45.122 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -556.171211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255411 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.632 local terms energy: -151.658628 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -529.890526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016679 (E_RNA) where: Base-Base interactions energy: -383.751 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.042 local terms energy: -146.224048 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -528.424735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.424735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.862566 (E_RNA) where: Base-Base interactions energy: -392.190 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.002 local terms energy: -136.751868 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.438 (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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -529.781327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.781327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.943910 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.042 local terms energy: -150.728487 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.598 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: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -514.006929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.006929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.433056 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.025 local terms energy: -135.097903 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -44.185 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -507.807023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228379 (E_RNA) where: Base-Base interactions energy: -365.600 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.014 local terms energy: -142.614184 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -48.744 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: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -515.862334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.119656 (E_RNA) where: Base-Base interactions energy: -376.323 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.005 local terms energy: -139.791029 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.493 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -483.444206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.444206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586939 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -140.081 Base-Backbone interact. energy: 1.522 local terms energy: -123.838019 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -38.348 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -565.646867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.997293 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.188 local terms energy: -163.933551 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.145 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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -557.128727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193732 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -148.743 Base-Backbone interact. energy: 0.219 local terms energy: -168.390754 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -47.608 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -527.712892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011139 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.217 local terms energy: -141.351492 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.255 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: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -533.815354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.815354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952700 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.018 local terms energy: -146.077603 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -533.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.313399 (E_RNA) where: Base-Base interactions energy: -389.663 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.635 local terms energy: -144.407583 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -531.236094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371837 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -150.727 Base-Backbone interact. energy: -0.103 local terms energy: -143.850263 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -493.795132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.795132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907584 (E_RNA) where: Base-Base interactions energy: -364.226 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.941 local terms energy: -128.740681 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.737 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -509.806877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.806877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332544 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -142.418 Base-Backbone interact. energy: -0.106 local terms energy: -141.068359 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -497.493579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.493579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887638 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -140.646 Base-Backbone interact. energy: -0.241 local terms energy: -131.548821 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -477.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.142125 (E_RNA) where: Base-Base interactions energy: -339.119 where: short stacking energy: -127.429 Base-Backbone interact. energy: -0.794 local terms energy: -138.228993 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -41.949 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: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -566.777315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.777315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945919 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.218 local terms energy: -162.097660 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -569.799330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889201 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.002 local terms energy: -161.450983 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.373 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -543.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765320 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.119 local terms energy: -140.921055 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -43.736 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: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -539.017542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.117550 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.095 local terms energy: -148.244374 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -535.689442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.689442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437000 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -154.630 Base-Backbone interact. energy: 0.381 local terms energy: -142.104117 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -524.359532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.507210 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.001 local terms energy: -144.750084 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -43.545 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: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -516.035235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.357977 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.012 local terms energy: -143.038229 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -494.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251338 (E_RNA) where: Base-Base interactions energy: -352.505 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.136 local terms energy: -142.610272 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -43.174 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: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -497.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.207718 (E_RNA) where: Base-Base interactions energy: -365.972 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.003 local terms energy: -132.232854 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -42.641 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -481.823927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.838481 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -130.821 Base-Backbone interact. energy: -0.386 local terms energy: -125.877400 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -574.646652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922573 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.620 local terms energy: -161.196428 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -552.618387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967791 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.044 local terms energy: -153.806909 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -543.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086719 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.039 local terms energy: -149.186438 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -43.869 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -541.645218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894249 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.252 local terms energy: -151.317827 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -543.140641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.140641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429498 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.009 local terms energy: -151.051943 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.220 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: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -539.823562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.999467 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -156.868 Base-Backbone interact. energy: -0.069 local terms energy: -146.578811 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -523.145094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.145094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392889 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.002 local terms energy: -145.508076 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -504.991004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.647193 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -141.809 Base-Backbone interact. energy: -0.102 local terms energy: -129.004036 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -42.712 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -483.431692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.431692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.233551 (E_RNA) where: Base-Base interactions energy: -363.387 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.040 local terms energy: -122.399964 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -475.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472870 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.431 local terms energy: -128.286083 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -557.534067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.534067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.065670 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.219 local terms energy: -158.512771 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -572.063938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407611 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.002 local terms energy: -165.468413 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -557.496245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.496245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708889 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -157.902 Base-Backbone interact. energy: 0.233 local terms energy: -151.608133 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -539.377771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.377771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.862070 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.007 local terms energy: -154.974229 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.665 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: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -532.215087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367996 (E_RNA) where: Base-Base interactions energy: -388.045 where: short stacking energy: -150.037 Base-Backbone interact. energy: 0.715 local terms energy: -145.038875 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -44.394 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: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -504.984287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.984287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.240511 (E_RNA) where: Base-Base interactions energy: -375.208 where: short stacking energy: -138.351 Base-Backbone interact. energy: 0.688 local terms energy: -130.720863 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -505.753650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.753650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071980 (E_RNA) where: Base-Base interactions energy: -366.618 where: short stacking energy: -137.206 Base-Backbone interact. energy: -0.233 local terms energy: -140.221027 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -508.286603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.545836 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.068 local terms energy: -134.697683 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -485.968511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.968511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.434222 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.187 local terms energy: -131.750729 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -480.593704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.593704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873985 (E_RNA) where: Base-Base interactions energy: -356.486 where: short stacking energy: -136.636 Base-Backbone interact. energy: -0.014 local terms energy: -126.603987 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -561.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231923 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.052 local terms energy: -165.501469 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -561.081101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.238291 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.005 local terms energy: -156.948484 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.959 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: 225 Temperature: 1.000000 Total energy: -560.310709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.418723 (E_RNA) where: Base-Base interactions energy: -402.498 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.001 local terms energy: -157.920122 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -538.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.787968 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.337 local terms energy: -157.761962 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -46.751 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: 225 Temperature: 1.100000 Total energy: -535.688962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.688962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.955084 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.328 local terms energy: -160.525335 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -512.660699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.660699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005070 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.001 local terms energy: -141.696732 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -42.392 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -509.934360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.934360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130269 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.060 local terms energy: -140.400148 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -505.542803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.542803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.649229 (E_RNA) where: Base-Base interactions energy: -360.715 where: short stacking energy: -134.288 Base-Backbone interact. energy: 0.236 local terms energy: -145.169990 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -46.119 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -482.343206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.343206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.847489 (E_RNA) where: Base-Base interactions energy: -364.082 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.244 local terms energy: -123.117572 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.597 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -483.454592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.700626 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.367 local terms energy: -125.626407 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -570.544707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.544707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850879 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.003 local terms energy: -172.115202 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -564.231524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.367113 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.283 local terms energy: -148.958556 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -553.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326429 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.004 local terms energy: -160.274408 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -551.346990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.346990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674255 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.310 local terms energy: -155.062997 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -47.980 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: 226 Temperature: 1.100000 Total energy: -533.947977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.947977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179740 (E_RNA) where: Base-Base interactions energy: -383.963 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.014 local terms energy: -150.202643 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -513.087205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.087205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.480883 (E_RNA) where: Base-Base interactions energy: -375.690 where: short stacking energy: -148.921 Base-Backbone interact. energy: -0.282 local terms energy: -137.508579 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -47.553 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: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -517.667652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.667652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.896013 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.194 local terms energy: -143.114038 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -479.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.251241 (E_RNA) where: Base-Base interactions energy: -354.760 where: short stacking energy: -138.129 Base-Backbone interact. energy: -0.131 local terms energy: -125.360374 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -34.215 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -489.805290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.805290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285136 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -144.960 Base-Backbone interact. energy: -0.320 local terms energy: -128.007825 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -479.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340462 (E_RNA) where: Base-Base interactions energy: -347.124 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.258 local terms energy: -132.999527 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -564.439372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.439372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.551183 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -152.985 Base-Backbone interact. energy: -0.002 local terms energy: -165.527133 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -547.607433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.607433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806196 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.003 local terms energy: -154.290048 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -540.507290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.507290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603568 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.015 local terms energy: -152.277796 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -538.683866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123695 (E_RNA) where: Base-Base interactions energy: -396.618 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.003 local terms energy: -142.502813 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -46.741 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -544.755034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.755034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023997 (E_RNA) where: Base-Base interactions energy: -399.658 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.009 local terms energy: -145.357304 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.179 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -519.799349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.042631 (E_RNA) where: Base-Base interactions energy: -379.112 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.296 local terms energy: -140.635455 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -43.283 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -526.523809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.608790 (E_RNA) where: Base-Base interactions energy: -383.730 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.223 local terms energy: -142.655248 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -44.285 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -515.835849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287092 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.196 local terms energy: -141.578538 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -43.941 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: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -502.175950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.790008 (E_RNA) where: Base-Base interactions energy: -370.653 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.028 local terms energy: -132.109379 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -41.896 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: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -485.806845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.806845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.069201 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -132.740 Base-Backbone interact. energy: 0.077 local terms energy: -118.034058 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -566.180131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660295 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.001 local terms energy: -162.645311 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -48.657 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -551.391617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647952 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.009 local terms energy: -157.303474 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -46.976 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -547.474182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.474182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.087598 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.006 local terms energy: -159.914506 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -542.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.584113 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -151.314 Base-Backbone interact. energy: -0.406 local terms energy: -157.084107 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -45.318 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: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.624246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.624246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.958676 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.052 local terms energy: -154.893071 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -45.087 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -532.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.588276 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.001 local terms energy: -139.885344 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -44.553 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -519.089820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.089820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985729 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -152.244 Base-Backbone interact. energy: -0.051 local terms energy: -141.838867 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -46.113 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: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -508.799102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235824 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.972 local terms energy: -140.167230 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -41.634 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -488.530646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381063 (E_RNA) where: Base-Base interactions energy: -359.949 where: short stacking energy: -134.779 Base-Backbone interact. energy: -0.033 local terms energy: -129.399197 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -40.302 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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -473.289132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.289132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872917 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -133.645 Base-Backbone interact. energy: -0.998 local terms energy: -129.218670 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -569.033039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.217024 (E_RNA) where: Base-Base interactions energy: -407.735 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.041 local terms energy: -161.441070 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -45.917 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: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -550.378494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.378494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.637219 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.001 local terms energy: -157.131724 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.686 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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -552.808713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.855070 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -149.625 Base-Backbone interact. energy: 0.579 local terms energy: -157.933931 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.232 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: 229 Temperature: 1.050000 Total energy: -550.527286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065676 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.012 local terms energy: -152.203022 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -527.509675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.509675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.677856 (E_RNA) where: Base-Base interactions energy: -375.474 where: short stacking energy: -145.310 Base-Backbone interact. energy: -1.102 local terms energy: -151.101616 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -519.538814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.538814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068627 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.098 local terms energy: -139.928889 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -522.175216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.869149 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -143.274 Base-Backbone interact. energy: -0.649 local terms energy: -154.587227 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -481.344481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.877538 (E_RNA) where: Base-Base interactions energy: -355.490 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.248 local terms energy: -126.139417 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -41.148 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -501.595759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.268303 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -144.312 Base-Backbone interact. energy: 0.974 local terms energy: -138.710970 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -47.554 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -488.330653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122610 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -133.587 Base-Backbone interact. energy: -0.287 local terms energy: -141.110390 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -42.529 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -568.029235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096366 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.213 local terms energy: -151.843939 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -550.131338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282050 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.001 local terms energy: -156.239696 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -545.364569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594586 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -153.203 Base-Backbone interact. energy: -0.053 local terms energy: -157.250851 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.305 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -545.971414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.971414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.428912 (E_RNA) where: Base-Base interactions energy: -391.087 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.866 local terms energy: -154.475937 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -44.895 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: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -540.076780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.076780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418149 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.843 local terms energy: -136.828011 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -46.195 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -534.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720023 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.002 local terms energy: -142.932712 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.393 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -492.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910008 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -137.374 Base-Backbone interact. energy: -0.148 local terms energy: -129.650236 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -38.915 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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -511.188670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.188670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325490 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.519 local terms energy: -131.997047 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -496.393638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.393638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.782957 (E_RNA) where: Base-Base interactions energy: -363.898 where: short stacking energy: -134.054 Base-Backbone interact. energy: 0.032 local terms energy: -133.435646 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -481.058340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.058340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.433864 (E_RNA) where: Base-Base interactions energy: -359.406 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.223 local terms energy: -121.804206 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.457 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -559.298749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.323705 (E_RNA) where: Base-Base interactions energy: -402.019 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.005 local terms energy: -157.299876 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.678 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -559.467966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.467966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552966 (E_RNA) where: Base-Base interactions energy: -404.247 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.009 local terms energy: -155.297499 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -551.638434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.638434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919081 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -158.502 Base-Backbone interact. energy: -0.009 local terms energy: -154.849746 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -553.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.763557 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -155.496 Base-Backbone interact. energy: -0.002 local terms energy: -154.314600 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -543.670484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.752112 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.045 local terms energy: -149.014005 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.264 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -516.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.879522 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -143.666 Base-Backbone interact. energy: -0.003 local terms energy: -133.083499 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -516.655199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.655199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493691 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.085 local terms energy: -140.882391 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -513.632536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.632536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.931543 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -149.778 Base-Backbone interact. energy: 2.226 local terms energy: -144.299095 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -506.464383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.795721 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.174 local terms energy: -134.835738 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -42.802 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.523521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.523521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.186981 (E_RNA) where: Base-Base interactions energy: -357.433 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.066 local terms energy: -133.688053 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -568.166186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463920 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.052 local terms energy: -159.776587 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -560.813830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.358274 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.002 local terms energy: -163.429598 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -554.894717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215072 (E_RNA) where: Base-Base interactions energy: -391.448 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.005 local terms energy: -163.761381 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -47.114 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -536.264241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340063 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.009 local terms energy: -145.162996 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -521.854896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.854896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.230445 (E_RNA) where: Base-Base interactions energy: -379.611 where: short stacking energy: -140.746 Base-Backbone interact. energy: -0.163 local terms energy: -142.456419 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -540.557563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.055143 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.051 local terms energy: -153.475689 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -510.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.361155 (E_RNA) where: Base-Base interactions energy: -374.297 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.018 local terms energy: -136.045258 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -519.696606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188583 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.293 local terms energy: -137.172422 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -44.867 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -510.664308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.664308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990159 (E_RNA) where: Base-Base interactions energy: -377.618 where: short stacking energy: -141.434 Base-Backbone interact. energy: -0.001 local terms energy: -133.370990 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -43.809 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -498.037644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.677940 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.346 local terms energy: -128.991263 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.013 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: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -563.550319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635013 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.003 local terms energy: -157.954264 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -558.744444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895086 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -154.388049 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -548.642677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.642677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.768232 (E_RNA) where: Base-Base interactions energy: -393.077 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.008 local terms energy: -155.682845 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -544.852468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.038719 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.000 local terms energy: -148.900843 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -537.701511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.701511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.285909 (E_RNA) where: Base-Base interactions energy: -378.854 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.673 local terms energy: -158.758770 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -531.380567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.380567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.007845 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.006 local terms energy: -142.831311 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -46.688 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -508.401026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.733873 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -137.152 Base-Backbone interact. energy: -0.331 local terms energy: -133.119199 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -510.435578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.435578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.577429 (E_RNA) where: Base-Base interactions energy: -373.564 where: short stacking energy: -144.265 Base-Backbone interact. energy: -0.019 local terms energy: -136.994615 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -43.050 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -493.823058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.823058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827095 (E_RNA) where: Base-Base interactions energy: -361.905 where: short stacking energy: -141.778 Base-Backbone interact. energy: -0.106 local terms energy: -133.371439 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -510.467325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.467325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957867 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -141.394 Base-Backbone interact. energy: -0.284 local terms energy: -144.442161 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -579.214855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399166 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.002 local terms energy: -165.317859 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -552.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885152 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.242 local terms energy: -157.069667 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -550.126686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.126686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274919 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.001 local terms energy: -145.769556 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -556.876378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.876378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277601 (E_RNA) where: Base-Base interactions energy: -399.718 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.166 local terms energy: -157.393622 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -540.274111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501821 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.031 local terms energy: -150.702405 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -530.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.379526 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -148.906 Base-Backbone interact. energy: 0.292 local terms energy: -147.891801 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -42.556 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: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -523.751604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.136815 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.002 local terms energy: -140.281971 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -46.478 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: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -504.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664639 (E_RNA) where: Base-Base interactions energy: -370.658 where: short stacking energy: -139.774 Base-Backbone interact. energy: -0.286 local terms energy: -133.721265 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -46.130 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -510.524149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.225846 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.080 local terms energy: -148.336846 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -44.843 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -477.594782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.594782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.265773 (E_RNA) where: Base-Base interactions energy: -352.228 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.006 local terms energy: -126.031808 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -41.838 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -561.457380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599897 (E_RNA) where: Base-Base interactions energy: -407.558 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.004 local terms energy: -154.797597 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -559.445420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.445420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071351 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.588 local terms energy: -162.073901 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -49.028 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: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -559.121512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.121512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.381136 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.023 local terms energy: -155.522733 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.734 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -550.403133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.403133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.496162 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.014 local terms energy: -151.333285 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -534.404286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.404286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.727511 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.314 local terms energy: -144.986164 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -517.525014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.195583 (E_RNA) where: Base-Base interactions energy: -374.940 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.540 local terms energy: -142.715590 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -510.075565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.075565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.463894 (E_RNA) where: Base-Base interactions energy: -367.208 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.255 local terms energy: -144.000390 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -508.438210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.438210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.603623 (E_RNA) where: Base-Base interactions energy: -361.870 where: short stacking energy: -140.882 Base-Backbone interact. energy: -0.115 local terms energy: -146.618375 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -40.875 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -502.776927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.776927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.281541 (E_RNA) where: Base-Base interactions energy: -371.816 where: short stacking energy: -146.173 Base-Backbone interact. energy: -0.069 local terms energy: -131.396786 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -488.496318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.496318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079605 (E_RNA) where: Base-Base interactions energy: -360.259 where: short stacking energy: -138.873 Base-Backbone interact. energy: -0.080 local terms energy: -128.740802 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.860 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: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -562.959350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.959350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.060614 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.005 local terms energy: -156.816193 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.092884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322639 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -159.831 Base-Backbone interact. energy: -0.042 local terms energy: -166.419219 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -552.470026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556131 (E_RNA) where: Base-Base interactions energy: -397.399 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.028 local terms energy: -155.129212 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -46.658 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -545.993158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.591710 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.287 local terms energy: -156.986672 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.393 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -528.592848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712815 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -148.451 Base-Backbone interact. energy: -0.239 local terms energy: -151.757827 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -530.352541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713794 (E_RNA) where: Base-Base interactions energy: -373.486 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.877 local terms energy: -156.350958 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -511.464306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.464306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.925986 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.284 local terms energy: -133.891344 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -511.425298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.782628 (E_RNA) where: Base-Base interactions energy: -366.612 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.151 local terms energy: -145.019589 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -44.643 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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -501.425730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.425730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.763451 (E_RNA) where: Base-Base interactions energy: -355.555 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.161 local terms energy: -146.047933 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -45.342 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -502.464464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.464464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.907055 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.069 local terms energy: -134.331514 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -42.796 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: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -567.461360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699751 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -162.807 Base-Backbone interact. energy: 0.457 local terms energy: -162.283294 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.955 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -558.126267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643478 (E_RNA) where: Base-Base interactions energy: -390.942 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.004 local terms energy: -167.697077 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.096 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: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -559.248343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.248343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358740 (E_RNA) where: Base-Base interactions energy: -398.743 where: short stacking energy: -152.248 Base-Backbone interact. energy: -0.001 local terms energy: -160.615363 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.853 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -537.601823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.601823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.727680 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.130 local terms energy: -157.390432 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -534.375199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.375199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.111272 (E_RNA) where: Base-Base interactions energy: -381.961 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.038 local terms energy: -153.111546 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -536.495616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.495616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332900 (E_RNA) where: Base-Base interactions energy: -384.973 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.005 local terms energy: -152.354955 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -517.341783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436543 (E_RNA) where: Base-Base interactions energy: -384.600 where: short stacking energy: -140.796 Base-Backbone interact. energy: -0.042 local terms energy: -132.794850 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -519.776628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.776628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091458 (E_RNA) where: Base-Base interactions energy: -370.978 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.415 local terms energy: -148.697798 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -45.726 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: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -508.207132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.080543 (E_RNA) where: Base-Base interactions energy: -375.125 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.004 local terms energy: -133.951856 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -45.891 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: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -502.131814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.131814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.846914 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.079 local terms energy: -140.428586 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -562.116906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.116906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287638 (E_RNA) where: Base-Base interactions energy: -395.371 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.002 local terms energy: -166.914298 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.129 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -557.733156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.820560 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.107 local terms energy: -164.662240 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -547.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.215524 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -149.651 Base-Backbone interact. energy: -0.332 local terms energy: -150.655295 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -47.023 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -553.189098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.189098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436940 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.000 local terms energy: -160.300224 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.793 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: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -542.860480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115830 (E_RNA) where: Base-Base interactions energy: -388.373 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.001 local terms energy: -154.742120 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.634 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -540.556915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.556915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691972 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -151.256 Base-Backbone interact. energy: -0.041 local terms energy: -153.598596 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -523.290570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.601274 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.035 local terms energy: -139.785364 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -495.210736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.210736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.742291 (E_RNA) where: Base-Base interactions energy: -354.286 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.279 local terms energy: -141.176897 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -40.468 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -509.889347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.889347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.399501 (E_RNA) where: Base-Base interactions energy: -366.556 where: short stacking energy: -139.095 Base-Backbone interact. energy: -0.016 local terms energy: -144.123497 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -490.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.464648 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -138.585 Base-Backbone interact. energy: -0.029 local terms energy: -124.464041 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -576.702119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.838607 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.007 local terms energy: -168.174962 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.278 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: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -548.780295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069615 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.121 local terms energy: -157.875434 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -544.937126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.937126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152227 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.008 local terms energy: -156.335969 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -46.866 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: 239 Temperature: 1.050000 Total energy: -554.588762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770472 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -149.840845 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.002955 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.004 local terms energy: -157.196331 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -524.945349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591949 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.002 local terms energy: -146.536088 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -44.052 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -503.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.662555 (E_RNA) where: Base-Base interactions energy: -375.880 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.222 local terms energy: -127.560650 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -44.847 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: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -492.016372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209284 (E_RNA) where: Base-Base interactions energy: -360.663 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.468 local terms energy: -132.078098 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -507.967415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.967415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.422098 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.001 local terms energy: -139.568316 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.039 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -491.933587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.933587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536713 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.013 local terms energy: -136.975980 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -41.735 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: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -575.705100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027233 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.787 local terms energy: -167.286083 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -51.423 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -561.751135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.751135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949207 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.043 local terms energy: -153.937501 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -549.573946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790704 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.281 local terms energy: -164.444516 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -49.959 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -542.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127741 (E_RNA) where: Base-Base interactions energy: -387.003 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.046 local terms energy: -156.079253 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -540.093619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.093619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.571882 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.332 local terms energy: -146.016722 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.532 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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -531.734063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077626 (E_RNA) where: Base-Base interactions energy: -384.577 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.041 local terms energy: -147.459604 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -48.940 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: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -513.826854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.826854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944706 (E_RNA) where: Base-Base interactions energy: -368.999 where: short stacking energy: -142.015 Base-Backbone interact. energy: 1.681 local terms energy: -146.626965 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -45.732 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: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -515.055083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.390543 (E_RNA) where: Base-Base interactions energy: -365.952 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.022 local terms energy: -149.416238 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.917 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -496.523578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.523578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.721938 (E_RNA) where: Base-Base interactions energy: -364.924 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.160 local terms energy: -131.637658 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -38.274 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: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -505.549035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.549035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.018146 (E_RNA) where: Base-Base interactions energy: -365.949 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.042 local terms energy: -140.845517 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -571.461420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597495 (E_RNA) where: Base-Base interactions energy: -398.372 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.171 local terms energy: -173.054742 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.421 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: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -559.081233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361736 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -159.895 Base-Backbone interact. energy: -0.000 local terms energy: -162.883468 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -552.452549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.426248 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -156.269 Base-Backbone interact. energy: 0.458 local terms energy: -154.461063 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.847 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: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -546.603686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982076 (E_RNA) where: Base-Base interactions energy: -396.312 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.487 local terms energy: -150.643232 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -533.918907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.918907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135227 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.031 local terms energy: -151.465570 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -512.996502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.996502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.311460 (E_RNA) where: Base-Base interactions energy: -369.454 where: short stacking energy: -146.779 Base-Backbone interact. energy: -0.014 local terms energy: -143.843579 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -43.393 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -509.801992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.801992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421446 (E_RNA) where: Base-Base interactions energy: -372.620 where: short stacking energy: -141.076 Base-Backbone interact. energy: -0.388 local terms energy: -137.413439 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -500.488952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.488952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.002689 (E_RNA) where: Base-Base interactions energy: -368.739 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.188 local terms energy: -132.075540 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.434 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -507.152568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.152568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.252388 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -143.808 Base-Backbone interact. energy: 1.276 local terms energy: -140.242314 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -515.284875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.284875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.741252 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -143.571 Base-Backbone interact. energy: -0.123 local terms energy: -140.629487 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -44.760 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: 242 Temperature: 0.900000 Total energy: -577.562803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676048 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.003 local terms energy: -169.581898 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -561.034483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420626 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.001 local terms energy: -160.329096 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -548.325592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.325592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.652886 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.005 local terms energy: -155.217366 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.306 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: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -541.798924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.882467 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.058 local terms energy: -149.781126 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -536.129007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.129007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517884 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -153.384 Base-Backbone interact. energy: -0.123 local terms energy: -147.903637 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -530.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.148723 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.294 local terms energy: -146.043542 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -522.872489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487677 (E_RNA) where: Base-Base interactions energy: -377.746 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.479 local terms energy: -145.262801 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -48.101 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -520.777998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.777998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969129 (E_RNA) where: Base-Base interactions energy: -376.014 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.017 local terms energy: -144.938845 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -45.390 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: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -501.659594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.250569 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.344 local terms energy: -132.216915 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -43.909 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -473.574513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.574513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.525970 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -136.998 Base-Backbone interact. energy: 0.969 local terms energy: -130.871969 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -568.677579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.677579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.907686 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.061 local terms energy: -158.727691 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -553.912379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.912379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.050134 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.043 local terms energy: -156.457788 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -552.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420016 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.000 local terms energy: -157.278774 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -538.515874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814722 (E_RNA) where: Base-Base interactions energy: -389.872 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.029 local terms energy: -148.912860 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -537.373768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.373768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.572909 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.018 local terms energy: -146.652313 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -517.246224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548686 (E_RNA) where: Base-Base interactions energy: -376.748 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.021 local terms energy: -140.779184 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -42.257 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -520.939278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.939278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557724 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.219 local terms energy: -145.398176 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -46.957 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: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -512.294674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.294674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.079514 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -141.440 Base-Backbone interact. energy: -0.933 local terms energy: -136.190519 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -44.220 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -508.615111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.615111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171844 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -141.477 Base-Backbone interact. energy: -0.085 local terms energy: -137.216203 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -43.142 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -477.455087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.455087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874720 (E_RNA) where: Base-Base interactions energy: -353.249 where: short stacking energy: -135.740 Base-Backbone interact. energy: -0.107 local terms energy: -125.846779 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -570.763520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993322 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.213 local terms energy: -163.667671 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -552.903704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.903704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.038305 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.020 local terms energy: -153.783308 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -557.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465174 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.000 local terms energy: -154.952845 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -47.518 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: 244 Temperature: 1.050000 Total energy: -536.475128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.475128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.961186 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -152.147 Base-Backbone interact. energy: 1.106 local terms energy: -163.295603 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -44.539 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -535.954302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.954302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401923 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.460 local terms energy: -152.429580 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -527.379254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.379254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687818 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.029 local terms energy: -152.717638 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -43.819 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -514.228691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.228691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813545 (E_RNA) where: Base-Base interactions energy: -369.628 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.002 local terms energy: -145.183181 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -505.115396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.115396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.443781 (E_RNA) where: Base-Base interactions energy: -370.374 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.222 local terms energy: -134.848350 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -41.527 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -502.741447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.741447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987075 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.002 local terms energy: -131.958048 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -44.021 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -496.699691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.068854 (E_RNA) where: Base-Base interactions energy: -362.868 where: short stacking energy: -136.925 Base-Backbone interact. energy: -0.170 local terms energy: -134.031369 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -37.476 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -560.517495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.517495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737538 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -159.558 Base-Backbone interact. energy: -0.158 local terms energy: -162.560392 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -47.551 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -566.968887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.968887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.119717 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.000 local terms energy: -161.645285 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -560.908758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110899 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -155.597 Base-Backbone interact. energy: 1.082 local terms energy: -163.287166 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.734 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.403674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.403674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512612 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -153.640 Base-Backbone interact. energy: -0.344 local terms energy: -161.373602 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -536.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943432 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.005 local terms energy: -153.155840 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -532.286431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.286431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.596599 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -144.742 Base-Backbone interact. energy: -0.077 local terms energy: -148.065570 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.241 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: 245 Temperature: 1.200000 Total energy: -512.145670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.145670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252010 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.291 local terms energy: -142.649660 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -43.836 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -510.356249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.140720 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -149.095 Base-Backbone interact. energy: -1.035 local terms energy: -133.294500 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.784 (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: 245 Temperature: 1.300000 Total energy: -505.709314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.709314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.126521 (E_RNA) where: Base-Base interactions energy: -367.219 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.002 local terms energy: -138.905564 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -488.593026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.593026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.410601 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.437 local terms energy: -132.234804 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -40.827 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: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -564.361206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.712224 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.212 local terms energy: -166.154741 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -564.208523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.208523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.254509 (E_RNA) where: Base-Base interactions energy: -403.063 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.000 local terms energy: -161.190577 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -556.066747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.066747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.307447 (E_RNA) where: Base-Base interactions energy: -403.321 where: short stacking energy: -152.018 Base-Backbone interact. energy: -0.229 local terms energy: -153.811857 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -548.017572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456845 (E_RNA) where: Base-Base interactions energy: -389.431 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.788 local terms energy: -158.237838 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -529.036216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.036216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.916137 (E_RNA) where: Base-Base interactions energy: -382.057 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.081 local terms energy: -147.778814 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -532.944373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.944373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421956 (E_RNA) where: Base-Base interactions energy: -383.662 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.054 local terms energy: -149.754077 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.230853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.230853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480737 (E_RNA) where: Base-Base interactions energy: -370.567 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.010 local terms energy: -148.903308 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -43.984 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -518.489449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.781424 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.002 local terms energy: -140.554435 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -493.059090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.059090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.429580 (E_RNA) where: Base-Base interactions energy: -361.845 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.002 local terms energy: -131.582602 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -493.591978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.591978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.098351 (E_RNA) where: Base-Base interactions energy: -363.495 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.756 local terms energy: -129.847513 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -42.928 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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -567.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.202992 (E_RNA) where: Base-Base interactions energy: -399.705 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.000 local terms energy: -167.497450 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.236 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: 247 Temperature: 0.950000 Total energy: -565.200817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.200817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324333 (E_RNA) where: Base-Base interactions energy: -405.127 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.122 local terms energy: -160.074590 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -48.200 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -547.922020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.165684 (E_RNA) where: Base-Base interactions energy: -398.465 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.047 local terms energy: -150.365110 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -552.210401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.210401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.544831 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.002 local terms energy: -148.786121 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -46.622 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -530.252208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.509522 (E_RNA) where: Base-Base interactions energy: -388.465 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.001 local terms energy: -143.832729 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -536.042361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.042361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343866 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -150.699 Base-Backbone interact. energy: 0.169 local terms energy: -148.313111 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.848 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -531.212043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.212043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644684 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.125 local terms energy: -149.975891 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -42.566 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -511.712560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.712560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187659 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.002 local terms energy: -137.848968 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -513.978321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.978321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.165809 (E_RNA) where: Base-Base interactions energy: -381.317 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.006 local terms energy: -133.001097 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.187 (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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -482.848888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.306784 (E_RNA) where: Base-Base interactions energy: -358.945 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.135 local terms energy: -125.226807 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -568.766134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220880 (E_RNA) where: Base-Base interactions energy: -410.259 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.007 local terms energy: -158.954646 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -46.838 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -567.959701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403843 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.042 local terms energy: -159.945354 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -562.682109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759503 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.001 local terms energy: -165.915915 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -45.239 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -551.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027217 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -159.931 Base-Backbone interact. energy: -0.017 local terms energy: -153.149907 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -532.626950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709019 (E_RNA) where: Base-Base interactions energy: -393.875 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.555 local terms energy: -138.279113 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -44.565 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -533.168945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.019502 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.005 local terms energy: -142.161203 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -524.550735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.994270 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.039 local terms energy: -146.105026 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -521.227116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.227116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.706429 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.016 local terms energy: -145.250354 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -502.976498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.976498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.344413 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.083 local terms energy: -142.334776 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -483.098445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.098445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009957 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.028 local terms energy: -124.867148 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -573.015583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.015583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100371 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.573 local terms energy: -167.663509 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -557.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.678115 (E_RNA) where: Base-Base interactions energy: -403.511 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.000 local terms energy: -154.166454 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -47.994 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -548.681487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.681487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.124504 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.167 local terms energy: -146.871981 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -543.042676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.042676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.249527 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -154.995 Base-Backbone interact. energy: -0.059 local terms energy: -155.068613 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -533.840186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.434986 (E_RNA) where: Base-Base interactions energy: -378.696 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.378 local terms energy: -155.662128 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -533.942132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652706 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.178 local terms energy: -156.983922 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -524.566539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.246062 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.017 local terms energy: -143.290084 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -511.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.213128 (E_RNA) where: Base-Base interactions energy: -370.580 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.001 local terms energy: -141.632152 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -529.089058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.089058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292983 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.017 local terms energy: -137.434263 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -483.341178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.341178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.162769 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.014 local terms energy: -127.862697 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -565.494230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625043 (E_RNA) where: Base-Base interactions energy: -406.981 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.009 local terms energy: -158.635455 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -558.608244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706884 (E_RNA) where: Base-Base interactions energy: -400.413 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.030 local terms energy: -158.264135 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -45.094 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: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -562.999800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.999800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194059 (E_RNA) where: Base-Base interactions energy: -398.488 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.007 local terms energy: -164.699088 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -46.639 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -541.622128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.622128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.880362 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.086 local terms energy: -143.395072 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -541.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.556855 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.123 local terms energy: -149.208170 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -49.766 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -537.679561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.904779 (E_RNA) where: Base-Base interactions energy: -393.601 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.020 local terms energy: -144.873089 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -532.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031379 (E_RNA) where: Base-Base interactions energy: -390.454 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.240 local terms energy: -142.337454 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.166 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -518.477019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.477019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.617443 (E_RNA) where: Base-Base interactions energy: -372.063 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.294 local terms energy: -146.260380 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -43.002 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -473.157355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.157355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.250260 (E_RNA) where: Base-Base interactions energy: -358.168 where: short stacking energy: -133.583 Base-Backbone interact. energy: 0.600 local terms energy: -115.959861 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -499.312201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.202377 (E_RNA) where: Base-Base interactions energy: -356.840 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.013 local terms energy: -143.349279 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -43.570 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -565.355975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.355975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.517137 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.052 local terms energy: -163.089817 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.119 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -561.469109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.469109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492691 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.260 local terms energy: -161.518933 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.024 (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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -559.716075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806867 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.002 local terms energy: -153.446544 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -557.646251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778032 (E_RNA) where: Base-Base interactions energy: -396.718 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.012 local terms energy: -161.109403 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -541.816446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.100678 (E_RNA) where: Base-Base interactions energy: -392.166 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.005 local terms energy: -150.097366 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -524.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973690 (E_RNA) where: Base-Base interactions energy: -378.287 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.607 local terms energy: -146.079790 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -44.170 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -526.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439188 (E_RNA) where: Base-Base interactions energy: -377.007 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.006 local terms energy: -149.425934 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.139 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -514.420593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.420593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.772967 (E_RNA) where: Base-Base interactions energy: -363.721 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.302 local terms energy: -150.750127 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -482.129292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.873766 (E_RNA) where: Base-Base interactions energy: -359.558 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.007 local terms energy: -127.537730 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -493.297305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.556535 (E_RNA) where: Base-Base interactions energy: -365.161 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.039 local terms energy: -129.514255 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -567.538206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760622 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -159.223 Base-Backbone interact. energy: -0.002 local terms energy: -160.888503 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -51.129 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -562.157358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.483568 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -161.778 Base-Backbone interact. energy: 0.094 local terms energy: -161.586425 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.528 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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -566.966735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.426359 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.057 local terms energy: -166.427095 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -545.302081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.302081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496726 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.288 local terms energy: -146.709512 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -45.174 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -538.335183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.477893 (E_RNA) where: Base-Base interactions energy: -385.677 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.056 local terms energy: -152.744700 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -542.958122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271145 (E_RNA) where: Base-Base interactions energy: -385.325 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.864 local terms energy: -157.994906 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -513.997699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.695588 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -143.259 Base-Backbone interact. energy: -0.040 local terms energy: -148.074236 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -511.848720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.199634 (E_RNA) where: Base-Base interactions energy: -381.620 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.305 local terms energy: -130.273993 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -43.900 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: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -512.098886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609773 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -142.766 Base-Backbone interact. energy: -0.003 local terms energy: -139.188899 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -473.564150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.022651 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -133.273 Base-Backbone interact. energy: -0.276 local terms energy: -121.135534 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -40.992 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -570.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808911 (E_RNA) where: Base-Base interactions energy: -404.111 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.206 local terms energy: -166.492297 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -556.727958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.882360 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.001 local terms energy: -161.191927 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -553.925258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.389567 (E_RNA) where: Base-Base interactions energy: -392.076 where: short stacking energy: -154.569 Base-Backbone interact. energy: -0.002 local terms energy: -162.397730 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -563.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862026 (E_RNA) where: Base-Base interactions energy: -403.143 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.001 local terms energy: -160.717742 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -540.323400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.323400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.482272 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.284 local terms energy: -143.012735 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -45.204 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -530.167061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605526 (E_RNA) where: Base-Base interactions energy: -384.987 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.124 local terms energy: -145.493913 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -48.324 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: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -516.273423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.910111 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.065 local terms energy: -136.888003 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.610 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: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -514.044009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.044009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.080390 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -138.793 Base-Backbone interact. energy: -0.002 local terms energy: -142.026798 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -518.223622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.663692 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.005 local terms energy: -139.428889 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -478.685530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.685530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.433045 (E_RNA) where: Base-Base interactions energy: -354.425 where: short stacking energy: -135.977 Base-Backbone interact. energy: -0.383 local terms energy: -124.625346 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -41.487 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: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -560.357659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402539 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.192598 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -47.166 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -556.469255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474214 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.159 local terms energy: -157.564689 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -560.998270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.998270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.447628 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.090 local terms energy: -164.725400 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -49.879 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: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -554.954396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.954396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.229072 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.008 local terms energy: -160.850670 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.953398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.953398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372704 (E_RNA) where: Base-Base interactions energy: -383.792 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.006 local terms energy: -157.575352 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -45.274 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -542.736031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.736031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.121429 (E_RNA) where: Base-Base interactions energy: -389.572 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.008 local terms energy: -153.540455 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -527.574286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.574286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.665944 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.302 local terms energy: -149.170817 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.306 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: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -501.762667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.762667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512263 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.028 local terms energy: -143.785237 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -44.734 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: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -513.596428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.596428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.819035 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.470 local terms energy: -135.632399 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -503.483148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.206744 (E_RNA) where: Base-Base interactions energy: -366.947 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.093 local terms energy: -137.166790 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -44.425 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -571.073298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.073298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154154 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.006 local terms energy: -162.622646 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.630 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: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -559.533848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801427 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.003 local terms energy: -160.336586 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.268 (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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -561.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.469842 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.097 local terms energy: -156.018806 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.088 (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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -558.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877752 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.282 local terms energy: -161.491548 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -535.783686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262059 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.468 local terms energy: -148.866230 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -49.819 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: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -513.266382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609077 (E_RNA) where: Base-Base interactions energy: -367.689 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.220 local terms energy: -145.699776 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.291 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -512.922823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.132061 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -144.926 Base-Backbone interact. energy: -0.244 local terms energy: -138.643676 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -512.128282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.599808 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -147.392 Base-Backbone interact. energy: -0.013 local terms energy: -135.755360 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -502.631388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.631388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864384 (E_RNA) where: Base-Base interactions energy: -367.199 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.661 local terms energy: -137.050391 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -497.790756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.790756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392375 (E_RNA) where: Base-Base interactions energy: -372.689 where: short stacking energy: -142.561 Base-Backbone interact. energy: -0.011 local terms energy: -126.010673 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -577.020387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.020387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288079 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.041 local terms energy: -168.898192 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -559.932586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.932586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159136 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -161.175 Base-Backbone interact. energy: -0.019 local terms energy: -157.695025 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -551.265685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.265685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.507586 (E_RNA) where: Base-Base interactions energy: -396.406 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.014 local terms energy: -155.087947 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -556.646551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830881 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.000 local terms energy: -161.441311 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -524.442279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.442279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.821861 (E_RNA) where: Base-Base interactions energy: -376.149 where: short stacking energy: -141.982 Base-Backbone interact. energy: -0.002 local terms energy: -148.670366 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -524.567667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.567667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.665456 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.083 local terms energy: -144.939528 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -534.797669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085251 (E_RNA) where: Base-Base interactions energy: -390.032 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.010 local terms energy: -145.043359 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.082 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: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -519.375115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.375115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520736 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.007 local terms energy: -137.589618 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.117 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -474.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.861435 (E_RNA) where: Base-Base interactions energy: -346.294 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.006 local terms energy: -129.561927 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -483.694240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.391617 (E_RNA) where: Base-Base interactions energy: -349.843 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.046 local terms energy: -134.502032 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -571.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372867 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.043 local terms energy: -156.889500 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -49.460 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: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -564.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.124546 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.658541 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -552.847989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.446176 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.000 local terms energy: -160.995484 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.014 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: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -554.980154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.125108 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.001 local terms energy: -159.223936 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -531.449628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171157 (E_RNA) where: Base-Base interactions energy: -388.455 where: short stacking energy: -156.167 Base-Backbone interact. energy: -0.005 local terms energy: -143.711068 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -44.164 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: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -519.253848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.062714 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -150.433 Base-Backbone interact. energy: 0.950 local terms energy: -136.052431 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -522.871818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.871818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405938 (E_RNA) where: Base-Base interactions energy: -379.164 where: short stacking energy: -146.843 Base-Backbone interact. energy: 0.080 local terms energy: -144.322492 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -496.253035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.253035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.992579 (E_RNA) where: Base-Base interactions energy: -366.110 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.207 local terms energy: -130.878965 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -496.776354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278718 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -136.765 Base-Backbone interact. energy: -0.076 local terms energy: -139.776580 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -490.583935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.583935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.576839 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -139.529 Base-Backbone interact. energy: 0.001 local terms energy: -135.111810 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -43.231 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -577.765337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.765337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061597 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.010 local terms energy: -164.444050 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -565.343389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.682116 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.342 local terms energy: -166.485389 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -548.344184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377790 (E_RNA) where: Base-Base interactions energy: -391.592 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.784558 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -45.843 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: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -545.991982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.419020 (E_RNA) where: Base-Base interactions energy: -387.529 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.224 local terms energy: -158.665347 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -46.741 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: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -526.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.759357 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.595 local terms energy: -147.056460 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -537.976102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306359 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.001 local terms energy: -151.438815 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -45.771 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -509.523468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.523468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.658672 (E_RNA) where: Base-Base interactions energy: -380.272 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.231 local terms energy: -129.155140 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -41.144 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.301826 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.214 local terms energy: -141.859351 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -45.026 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -508.416861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841811 (E_RNA) where: Base-Base interactions energy: -374.051 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.618 local terms energy: -134.173147 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -46.383 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -467.904182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.904182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.322110 (E_RNA) where: Base-Base interactions energy: -343.949 where: short stacking energy: -130.106 Base-Backbone interact. energy: 2.187 local terms energy: -128.815054 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -566.706306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.706306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988508 (E_RNA) where: Base-Base interactions energy: -407.397 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.006 local terms energy: -159.585369 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -558.718171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.718171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.810451 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -151.255617 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -560.973173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029835 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.002 local terms energy: -165.099108 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -538.488520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.488520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.542592 (E_RNA) where: Base-Base interactions energy: -390.702 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.168 local terms energy: -147.906067 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -544.789409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.789409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867679 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.007 local terms energy: -158.082353 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -524.625977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.625977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861603 (E_RNA) where: Base-Base interactions energy: -380.573 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.008 local terms energy: -144.812155 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -528.995814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.995814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.034254 (E_RNA) where: Base-Base interactions energy: -387.032 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.004 local terms energy: -141.998227 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.006 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -513.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851609 (E_RNA) where: Base-Base interactions energy: -368.722 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.126 local terms energy: -145.003766 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -517.720809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.720809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.390263 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.005 local terms energy: -138.123158 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -43.620 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: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -472.211197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.211197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.460558 (E_RNA) where: Base-Base interactions energy: -347.932 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.013 local terms energy: -125.515603 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -573.285492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.521879 (E_RNA) where: Base-Base interactions energy: -407.012 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.003 local terms energy: -166.506735 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -557.676016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.858076 (E_RNA) where: Base-Base interactions energy: -401.858 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.003 local terms energy: -157.673070 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -555.784701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.784701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.034916 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -155.742 Base-Backbone interact. energy: -0.065 local terms energy: -158.005326 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -551.407549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.872846 (E_RNA) where: Base-Base interactions energy: -399.613 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.010 local terms energy: -152.250612 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -537.593690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.158999 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.115378 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -532.132545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.132545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.815318 (E_RNA) where: Base-Base interactions energy: -390.649 where: short stacking energy: -152.437 Base-Backbone interact. energy: -0.066 local terms energy: -144.375706 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -529.846761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.218680 (E_RNA) where: Base-Base interactions energy: -379.751 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.021 local terms energy: -150.881680 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -513.220934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.504387 (E_RNA) where: Base-Base interactions energy: -375.915 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.003 local terms energy: -138.047805 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -494.728799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.728799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.132159 (E_RNA) where: Base-Base interactions energy: -358.780 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.447 local terms energy: -135.905500 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -497.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.989746 (E_RNA) where: Base-Base interactions energy: -362.779 where: short stacking energy: -136.224 Base-Backbone interact. energy: -0.005 local terms energy: -135.205243 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -46.174 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -567.316312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.316312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.578720 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.290 local terms energy: -166.060898 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -46.951 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: 261 Temperature: 0.950000 Total energy: -558.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.594299 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.249 local terms energy: -153.584929 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -552.249651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637559 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.011 local terms energy: -159.312594 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.432 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: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -530.439690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609091 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.033 local terms energy: -137.813427 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -44.261 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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -543.790088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887958 (E_RNA) where: Base-Base interactions energy: -394.028 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.006 local terms energy: -149.854292 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.368 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -522.753849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294892 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.017 local terms energy: -152.186383 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -50.134 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: 261 Temperature: 1.200000 Total energy: -511.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.729012 (E_RNA) where: Base-Base interactions energy: -369.415 where: short stacking energy: -137.209 Base-Backbone interact. energy: -0.152 local terms energy: -143.161658 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -42.998 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -512.076385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.076385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.183863 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -143.799 Base-Backbone interact. energy: -0.005 local terms energy: -143.773536 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -42.026 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: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -507.345579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.345579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843253 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -146.212 Base-Backbone interact. energy: -0.008 local terms energy: -138.778896 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -500.825311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.825311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.338593 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.001 local terms energy: -121.422393 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -43.986 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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.672650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770945 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.015 local terms energy: -162.816235 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -53.087 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: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.489487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.489487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.771403 (E_RNA) where: Base-Base interactions energy: -410.533 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.016 local terms energy: -154.222640 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -560.203190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.322919 (E_RNA) where: Base-Base interactions energy: -399.858 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.464388 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.378 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -544.850399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375046 (E_RNA) where: Base-Base interactions energy: -398.846 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.605 local terms energy: -147.728322 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -551.620459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.692667 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -147.964 Base-Backbone interact. energy: -0.006 local terms energy: -159.087868 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -537.203015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.203015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492247 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.213 local terms energy: -150.467764 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -530.334649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.334649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116242 (E_RNA) where: Base-Base interactions energy: -384.132 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.002 local terms energy: -146.982783 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -516.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591982 (E_RNA) where: Base-Base interactions energy: -363.736 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.169 local terms energy: -153.718291 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -512.423770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.423770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770839 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.002 local terms energy: -137.186009 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.734 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: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -502.243223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.494733 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.024 local terms energy: -128.896693 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -43.966 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -562.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265998 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -162.443 Base-Backbone interact. energy: -0.002 local terms energy: -158.288698 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.063 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: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -559.258808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.725726 (E_RNA) where: Base-Base interactions energy: -405.947 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.001 local terms energy: -153.777809 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -547.151652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.418087 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.002 local terms energy: -150.002204 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -545.644106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933303 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.030 local terms energy: -154.282149 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -49.025 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: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -536.253552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685066 (E_RNA) where: Base-Base interactions energy: -386.524 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.383 local terms energy: -149.778104 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -528.783161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.098486 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.009 local terms energy: -140.229351 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -44.294 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: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -528.774729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.494720 (E_RNA) where: Base-Base interactions energy: -380.177 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.010 local terms energy: -149.307482 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -521.876209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.876209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.431798 (E_RNA) where: Base-Base interactions energy: -372.852 where: short stacking energy: -146.134 Base-Backbone interact. energy: -0.632 local terms energy: -148.947346 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -45.012 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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -520.787683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.787683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.102521 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.095 local terms energy: -136.809676 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.192 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -523.161393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.161393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.326981 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.024 local terms energy: -137.973892 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -44.146 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: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -567.544800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.046969 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.286 local terms energy: -162.469078 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -553.002080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220398 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.004 local terms energy: -154.048093 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.315 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -544.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.631587 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -148.653 Base-Backbone interact. energy: -0.005 local terms energy: -154.768585 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -553.664301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.991567 (E_RNA) where: Base-Base interactions energy: -390.388 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.603364 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -45.295 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -532.877636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.877636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.255771 (E_RNA) where: Base-Base interactions energy: -387.532 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.142 local terms energy: -145.581656 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -48.562 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -522.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595484 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.001 local terms energy: -136.809363 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -526.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596810 (E_RNA) where: Base-Base interactions energy: -375.932 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.082 local terms energy: -150.582438 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -45.000 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -516.424612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.424612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943302 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.004 local terms energy: -140.045224 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -502.687584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.687584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.350394 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.119 local terms energy: -137.174809 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -494.191201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.191201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.432665 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -139.538 Base-Backbone interact. energy: -0.471 local terms energy: -138.639201 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -569.487053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.487053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.156950 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.024 local terms energy: -162.489070 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -568.318397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.318397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459111 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.841 local terms energy: -165.382412 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.397 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -542.781481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.309462 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -158.389 Base-Backbone interact. energy: 0.202 local terms energy: -149.391912 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -549.986444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.986444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047663 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.003 local terms energy: -150.732935 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.920 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -543.513187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.513187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620727 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.010 local terms energy: -148.690307 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -42.748 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: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -525.038981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.038981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441529 (E_RNA) where: Base-Base interactions energy: -371.280 where: short stacking energy: -140.108 Base-Backbone interact. energy: -0.001 local terms energy: -154.160310 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -45.549 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: 265 Temperature: 1.200000 Total energy: -521.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.194753 (E_RNA) where: Base-Base interactions energy: -373.549 where: short stacking energy: -146.958 Base-Backbone interact. energy: -0.069 local terms energy: -148.577567 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -521.508692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.883338 (E_RNA) where: Base-Base interactions energy: -373.713 where: short stacking energy: -140.434 Base-Backbone interact. energy: -0.089 local terms energy: -148.082047 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -511.785101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.309756 (E_RNA) where: Base-Base interactions energy: -363.398 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.281 local terms energy: -148.630476 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.658 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -489.334331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.456800 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.098 local terms energy: -130.660714 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -43.147 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -563.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.049217 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -162.281 Base-Backbone interact. energy: -0.387 local terms energy: -157.861177 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -559.878441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.878441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.994195 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.001 local terms energy: -163.197490 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.620 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: 266 Temperature: 1.000000 Total energy: -566.347464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.347464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.432877 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.157 local terms energy: -158.883027 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.779 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: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -534.565228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003973 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -155.336 Base-Backbone interact. energy: 0.707 local terms energy: -136.187404 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -549.423105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694802 (E_RNA) where: Base-Base interactions energy: -391.949 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.000 local terms energy: -157.745348 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -534.719378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.719378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985234 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.002 local terms energy: -143.638067 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -524.847149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.847149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077428 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -144.628 Base-Backbone interact. energy: -0.675 local terms energy: -149.927428 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -44.558 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -521.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320909 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.044 local terms energy: -147.828673 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -48.571 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: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -500.160270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.160270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.498556 (E_RNA) where: Base-Base interactions energy: -369.276 where: short stacking energy: -140.595 Base-Backbone interact. energy: -0.924 local terms energy: -130.753150 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -473.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.090549 (E_RNA) where: Base-Base interactions energy: -349.170 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.488 local terms energy: -124.432252 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -563.317154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404257 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.005 local terms energy: -153.086585 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -562.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958289 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.155 local terms energy: -149.646610 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.487 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -542.605153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.892504 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.015 local terms energy: -153.520008 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -550.658293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826910 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.002 local terms energy: -150.243302 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.373 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -536.745628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.745628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.853997 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.004 local terms energy: -151.223888 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -44.352 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -542.252473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.252473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.626577 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.000 local terms energy: -151.788106 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -45.006 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -530.326974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.326974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910221 (E_RNA) where: Base-Base interactions energy: -378.050 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.240 local terms energy: -152.619862 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -504.915531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.915531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.668136 (E_RNA) where: Base-Base interactions energy: -361.746 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.705 local terms energy: -143.216642 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -45.344 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -504.453032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875342 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.082 local terms energy: -134.113943 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -505.978942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.978942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.367882 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -138.879 Base-Backbone interact. energy: -0.016 local terms energy: -139.400851 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -565.731429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.731429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258664 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.000 local terms energy: -162.413721 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.661 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: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -553.272298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.272298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.981709 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.173 local terms energy: -162.142496 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -551.819341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.819341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.132294 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.004 local terms energy: -162.320336 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.784 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: 268 Temperature: 1.050000 Total energy: -554.666158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.935548 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.007 local terms energy: -156.694756 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -45.904 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -539.874771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.874771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.029592 (E_RNA) where: Base-Base interactions energy: -394.189 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.161 local terms energy: -145.680441 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -46.299 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -536.318334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.318334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849588 (E_RNA) where: Base-Base interactions energy: -387.820 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.003 local terms energy: -149.026550 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -44.497 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -503.930867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.930867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.868646 (E_RNA) where: Base-Base interactions energy: -372.447 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.242 local terms energy: -134.601154 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -532.898293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.092382 (E_RNA) where: Base-Base interactions energy: -384.521 where: short stacking energy: -142.706 Base-Backbone interact. energy: -0.425 local terms energy: -148.146508 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -46.411 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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.854882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.854882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102105 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.112 local terms energy: -146.332685 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -491.045579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.045579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.612216 (E_RNA) where: Base-Base interactions energy: -347.913 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.423 local terms energy: -143.276701 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.358 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: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -568.285042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.285042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359215 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.073 local terms energy: -163.371164 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -563.795117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031349 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.134 local terms energy: -159.368203 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -549.892704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213400 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.093 local terms energy: -158.484022 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -546.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478753 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.028 local terms energy: -148.338563 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -532.858825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.858825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002920 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -150.402 Base-Backbone interact. energy: -0.001 local terms energy: -144.331442 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -529.851980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.851980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261804 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.142 local terms energy: -145.795842 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -526.964339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.964339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.308434 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.012 local terms energy: -156.787416 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -503.118436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.118436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.294325 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.012 local terms energy: -135.288794 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -47.042 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -500.731680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.731680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375649 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -138.740 Base-Backbone interact. energy: -0.037 local terms energy: -133.791444 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -44.535 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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -489.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.381786 (E_RNA) where: Base-Base interactions energy: -353.237 where: short stacking energy: -131.105 Base-Backbone interact. energy: -0.158 local terms energy: -136.986781 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -41.426 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -570.499268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848574 (E_RNA) where: Base-Base interactions energy: -404.281 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.047 local terms energy: -166.520430 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.746 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: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -567.470170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.470170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735227 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.003 local terms energy: -168.419338 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -550.093283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.093283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339523 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.002 local terms energy: -152.350526 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -538.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.055119 (E_RNA) where: Base-Base interactions energy: -386.613 where: short stacking energy: -150.522 Base-Backbone interact. energy: -0.133 local terms energy: -152.309442 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -531.946471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.946471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043358 (E_RNA) where: Base-Base interactions energy: -384.774 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.065 local terms energy: -148.114971 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -527.291738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724753 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.057 local terms energy: -138.314027 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.600 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -523.731110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.130066 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.002 local terms energy: -146.655654 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -507.185622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.541502 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -142.666 Base-Backbone interact. energy: -0.001 local terms energy: -139.619546 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -502.856577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.856577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.307451 (E_RNA) where: Base-Base interactions energy: -366.026 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.013 local terms energy: -137.359052 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -501.194425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.194425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.467864 (E_RNA) where: Base-Base interactions energy: -368.709 where: short stacking energy: -145.759 Base-Backbone interact. energy: 0.174 local terms energy: -132.933625 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -574.900433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244600 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.144 local terms energy: -159.918092 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -562.782728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937570 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -168.350 Base-Backbone interact. energy: -0.000 local terms energy: -156.209549 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -558.586517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.895513 (E_RNA) where: Base-Base interactions energy: -400.195 where: short stacking energy: -154.873 Base-Backbone interact. energy: -0.722 local terms energy: -157.978399 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.293848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415334 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.280 local terms energy: -160.003943 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -46.763 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -530.973960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822455 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -158.620 Base-Backbone interact. energy: 0.203 local terms energy: -146.734554 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.445771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.859818 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.586 local terms energy: -156.463418 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -522.431639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.775864 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.007 local terms energy: -139.062341 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -44.985 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -501.344420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.344420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.062851 (E_RNA) where: Base-Base interactions energy: -368.022 where: short stacking energy: -143.810 Base-Backbone interact. energy: -1.143 local terms energy: -132.897292 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -499.984966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.918149 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.199 local terms energy: -136.994310 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -490.790292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.790292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966260 (E_RNA) where: Base-Base interactions energy: -358.594 where: short stacking energy: -131.082 Base-Backbone interact. energy: -0.004 local terms energy: -132.368805 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -45.477 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -572.493266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.000736 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.003 local terms energy: -164.695040 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.584 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: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -561.978395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.129853 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.289 local terms energy: -155.832536 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.537 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -565.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657337 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.044 local terms energy: -161.865172 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -547.481524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594293 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.002 local terms energy: -150.885126 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.405 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: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -552.026278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063791 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.014 local terms energy: -152.180714 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -515.187253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.187253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.507339 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -140.452 Base-Backbone interact. energy: 0.022 local terms energy: -136.142768 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -514.183876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.183876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.441076 (E_RNA) where: Base-Base interactions energy: -376.587 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.200 local terms energy: -137.653327 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -504.445023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768885 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.076 local terms energy: -145.620953 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -40.198 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: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -500.587816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.587816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.766236 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.002 local terms energy: -143.626838 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -490.723755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.723755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.286913 (E_RNA) where: Base-Base interactions energy: -359.994 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.138 local terms energy: -131.155308 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.739 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -569.485979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.684560 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.001 local terms energy: -164.114677 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.672 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: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -570.969154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414222 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.213 local terms energy: -171.700292 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -52.046 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -570.106479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.106479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.157616 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.243404 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -545.271142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.271142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416524 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.003 local terms energy: -156.125916 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -48.083 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -537.441084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.441084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011969 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.042 local terms energy: -153.053312 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -517.738763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.738763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.535434 (E_RNA) where: Base-Base interactions energy: -368.836 where: short stacking energy: -143.740 Base-Backbone interact. energy: -0.033 local terms energy: -150.001644 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.797 (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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -516.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270534 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -152.525 Base-Backbone interact. energy: 2.159 local terms energy: -136.106061 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -44.934 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -507.431344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.861319 (E_RNA) where: Base-Base interactions energy: -367.473 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.003 local terms energy: -140.384776 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.218 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -500.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.971379 (E_RNA) where: Base-Base interactions energy: -367.188 where: short stacking energy: -135.471 Base-Backbone interact. energy: -0.052 local terms energy: -133.828072 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -492.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.020915 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -139.144 Base-Backbone interact. energy: -0.030 local terms energy: -135.952006 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -41.881 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -586.156317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404687 (E_RNA) where: Base-Base interactions energy: -412.088 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.002 local terms energy: -174.315103 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -52.172 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -561.544007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815039 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.208 local terms energy: -161.352951 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.011 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: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -560.062518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.062518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288653 (E_RNA) where: Base-Base interactions energy: -403.449 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.367 local terms energy: -156.472161 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -552.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800522 (E_RNA) where: Base-Base interactions energy: -402.502 where: short stacking energy: -159.915 Base-Backbone interact. energy: -0.038 local terms energy: -150.261298 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -546.835728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262965 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.283 local terms energy: -151.559294 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -532.406859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807741 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -149.801 Base-Backbone interact. energy: -0.078 local terms energy: -151.041095 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -518.492807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.492807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.908525 (E_RNA) where: Base-Base interactions energy: -383.937 where: short stacking energy: -146.516 Base-Backbone interact. energy: 0.995 local terms energy: -140.041189 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -509.646932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.342401 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -138.329 Base-Backbone interact. energy: 0.628 local terms energy: -142.849146 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -507.515303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.515303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.822039 (E_RNA) where: Base-Base interactions energy: -371.813 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.333 local terms energy: -135.676025 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.061 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: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -484.990605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.990605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.225335 (E_RNA) where: Base-Base interactions energy: -355.745 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.349 local terms energy: -129.131545 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.424 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -570.984222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.127641 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.001 local terms energy: -172.069540 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -563.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.434388 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.117 local terms energy: -166.287434 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -572.598423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.598423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648866 (E_RNA) where: Base-Base interactions energy: -407.004 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.001 local terms energy: -165.643915 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -51.724 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -552.882356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.882356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348980 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.001 local terms energy: -157.855659 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -541.407072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.407072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507838 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.004 local terms energy: -143.469963 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.101 (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: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -531.096898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.096898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.237241 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.607 local terms energy: -151.099806 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -514.583509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.583509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135359 (E_RNA) where: Base-Base interactions energy: -379.358 where: short stacking energy: -143.546 Base-Backbone interact. energy: 0.282 local terms energy: -136.286003 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -513.698511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.698511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.149867 (E_RNA) where: Base-Base interactions energy: -372.133 where: short stacking energy: -146.853 Base-Backbone interact. energy: -0.579 local terms energy: -141.437346 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -45.983 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: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -488.583743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.202146 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -132.843 Base-Backbone interact. energy: -0.005 local terms energy: -137.415241 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -479.272537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.272537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.215362 (E_RNA) where: Base-Base interactions energy: -360.781 where: short stacking energy: -135.069 Base-Backbone interact. energy: 0.640 local terms energy: -120.074579 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -45.602 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -565.491308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874240 (E_RNA) where: Base-Base interactions energy: -404.368 where: short stacking energy: -160.217 Base-Backbone interact. energy: -0.242 local terms energy: -161.264419 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.148 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: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -572.739169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.739169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.330990 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.001 local terms energy: -173.419542 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -555.275286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423043 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.001 local terms energy: -154.343565 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -542.365156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679725 (E_RNA) where: Base-Base interactions energy: -399.760 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.005 local terms energy: -142.914641 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -547.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714000 (E_RNA) where: Base-Base interactions energy: -394.036 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.006 local terms energy: -153.672064 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.781 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -530.390720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645674 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.676 local terms energy: -141.810952 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -521.142641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.142641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.570691 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.213 local terms energy: -138.915622 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -43.710 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -518.501047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.901466 (E_RNA) where: Base-Base interactions energy: -378.676 where: short stacking energy: -146.888 Base-Backbone interact. energy: 3.336 local terms energy: -143.562202 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -47.325 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -505.822934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.822934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.213241 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -147.523 Base-Backbone interact. energy: -0.004 local terms energy: -133.009841 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -45.661 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: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -477.434737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.434737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.272303 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.128 local terms energy: -129.186070 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -575.399013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.601950 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.339106 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -49.755 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -566.552981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.663553 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -158.758 Base-Backbone interact. energy: -0.041 local terms energy: -157.287938 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -561.927264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963978 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.084485 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.037 (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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -549.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.191767 (E_RNA) where: Base-Base interactions energy: -392.647 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.336 local terms energy: -156.208368 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.083 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -533.510572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.755046 (E_RNA) where: Base-Base interactions energy: -373.965 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.084 local terms energy: -159.706750 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -44.023 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -528.000899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.120365 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.014 local terms energy: -143.052749 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -522.453774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.518288 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.015 local terms energy: -150.126779 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -522.972204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774400 (E_RNA) where: Base-Base interactions energy: -371.021 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.045 local terms energy: -152.708376 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -496.190431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.190431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.124141 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.005 local terms energy: -127.351059 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -463.783951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.783951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.328090 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -127.806 Base-Backbone interact. energy: -0.044 local terms energy: -126.214369 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -568.848991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.848991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936581 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.577 local terms energy: -167.299352 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -562.237599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390412 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.801 local terms energy: -159.247788 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -550.945703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188767 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.041 local terms energy: -150.802641 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -551.809687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.809687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139641 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.010 local terms energy: -153.841824 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -537.915267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.915267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.088016 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.003 local terms energy: -154.142768 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -47.370 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -526.556330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458612 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.183 local terms energy: -154.175575 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -45.126 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -523.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944551 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.010 local terms energy: -147.611273 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -43.648 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -506.652111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.395353 (E_RNA) where: Base-Base interactions energy: -372.076 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.040 local terms energy: -135.278549 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -484.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996701 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -144.225 Base-Backbone interact. energy: -0.192 local terms energy: -118.440233 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -42.449 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: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -497.543190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.543190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.945615 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.068 local terms energy: -136.840601 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -40.481 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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -565.421569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.641372 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.043 local terms energy: -160.702995 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -565.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.770448 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.018 local terms energy: -164.694754 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -50.093 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -559.742563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.061519 (E_RNA) where: Base-Base interactions energy: -402.662 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.244 local terms energy: -157.539910 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -547.294091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.294091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536569 (E_RNA) where: Base-Base interactions energy: -401.435 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.006 local terms energy: -146.095590 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.539 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -540.203487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402693 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.280 local terms energy: -149.514885 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -47.988 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: 279 Temperature: 1.150000 Total energy: -534.190919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325724 (E_RNA) where: Base-Base interactions energy: -388.861 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.282 local terms energy: -145.183005 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -511.225672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.225672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342060 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -141.333 Base-Backbone interact. energy: -0.610 local terms energy: -134.008016 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -46.453 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: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -510.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.395834 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.009 local terms energy: -122.499156 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 1.680 (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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -501.391503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.391503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926333 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.103 local terms energy: -131.549587 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -490.730723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096873 (E_RNA) where: Base-Base interactions energy: -355.048 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.114 local terms energy: -135.934555 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -563.246259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271834 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.158 local terms energy: -154.558267 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -562.180621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972328 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.000 local terms energy: -165.955315 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.608 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: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -550.546969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.752460 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.037 local terms energy: -160.132816 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -536.289150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539304 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -150.796 Base-Backbone interact. energy: 0.027 local terms energy: -150.526190 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -533.681031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.681031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982127 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -155.395 Base-Backbone interact. energy: 0.763 local terms energy: -143.727361 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.301 (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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -522.775944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.315555 (E_RNA) where: Base-Base interactions energy: -385.324 where: short stacking energy: -147.064 Base-Backbone interact. energy: -0.015 local terms energy: -137.976396 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -528.174936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542319 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.001 local terms energy: -148.371678 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -521.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.904690 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.280 local terms energy: -146.510553 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -486.712129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.712129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.001220 (E_RNA) where: Base-Base interactions energy: -350.797 where: short stacking energy: -136.929 Base-Backbone interact. energy: -0.034 local terms energy: -138.248154 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -497.761323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.964795 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.299 local terms energy: -129.646426 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.203 (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: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -564.299814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532943 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.010 local terms energy: -164.003864 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.602 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -570.274182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.274182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485620 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.001 local terms energy: -164.269604 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -553.833030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.988018 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -160.637665 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.155 (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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -553.435859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060933 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -162.542 Base-Backbone interact. energy: -1.144 local terms energy: -160.286497 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -541.159653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301765 (E_RNA) where: Base-Base interactions energy: -394.660 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.030 local terms energy: -146.610965 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -546.013043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.013043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.181362 (E_RNA) where: Base-Base interactions energy: -391.825 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.007 local terms energy: -154.348745 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -518.991890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154181 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.173 local terms energy: -142.486651 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -46.175 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -515.531156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.531156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.613596 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.179 local terms energy: -138.131161 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.082 (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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -495.795342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.442050 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -143.660 Base-Backbone interact. energy: -0.027 local terms energy: -136.622595 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -495.491201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.445699 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -138.349 Base-Backbone interact. energy: 0.698 local terms energy: -142.426206 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -565.210251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381389 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.017 local terms energy: -157.032984 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -49.296 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -559.324155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508891 (E_RNA) where: Base-Base interactions energy: -402.407 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.323 local terms energy: -156.779228 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.231 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -552.177644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.274098 (E_RNA) where: Base-Base interactions energy: -388.578 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.156 local terms energy: -163.539987 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -549.863672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.348427 (E_RNA) where: Base-Base interactions energy: -395.252 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.156 local terms energy: -154.940450 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -536.452120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802924 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.001 local terms energy: -153.144542 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -46.015 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: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -526.372724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.337348 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.029 local terms energy: -148.042521 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -527.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.831421 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.002 local terms energy: -139.951432 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.862 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -528.496508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.496508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341882 (E_RNA) where: Base-Base interactions energy: -384.021 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.001 local terms energy: -145.320091 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -518.593356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.593356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.219059 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -144.934 Base-Backbone interact. energy: 0.061 local terms energy: -139.812128 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -488.598982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079516 (E_RNA) where: Base-Base interactions energy: -349.853 where: short stacking energy: -134.615 Base-Backbone interact. energy: -0.074 local terms energy: -139.636162 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -580.101833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.101833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.312749 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.000 local terms energy: -169.020766 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -554.158431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205640 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.041 local terms energy: -153.551917 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.738 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: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -555.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658624 (E_RNA) where: Base-Base interactions energy: -396.541 where: short stacking energy: -155.586 Base-Backbone interact. energy: -0.012 local terms energy: -159.105624 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -46.640 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -543.124184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.124184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347312 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.008 local terms energy: -151.938459 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -541.244972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.485995 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.011 local terms energy: -150.480575 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -47.388 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: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -534.433513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.433513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.849067 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.448 local terms energy: -152.313660 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -518.805165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.805165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117902 (E_RNA) where: Base-Base interactions energy: -390.534 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.002 local terms energy: -134.358921 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -518.145870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.318672 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.046 local terms energy: -142.027967 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.595 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: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -513.940841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.940841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.372881 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.003 local terms energy: -132.001032 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -490.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.028776 (E_RNA) where: Base-Base interactions energy: -360.877 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.100 local terms energy: -130.051797 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -46.310 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: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -566.845302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105358 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.707 local terms energy: -163.301103 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -48.547 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -564.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002225 (E_RNA) where: Base-Base interactions energy: -399.569 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.314 local terms energy: -165.120125 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.466 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: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -559.119247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636447 (E_RNA) where: Base-Base interactions energy: -396.830 where: short stacking energy: -156.601 Base-Backbone interact. energy: 0.226 local terms energy: -163.032482 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -47.016 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -550.630089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.051303 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.003 local terms energy: -167.899915 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.609 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -553.298574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.298574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.667563 (E_RNA) where: Base-Base interactions energy: -397.893 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.000 local terms energy: -155.774058 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.230 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: 284 Temperature: 1.150000 Total energy: -518.681459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991896 (E_RNA) where: Base-Base interactions energy: -364.958 where: short stacking energy: -138.841 Base-Backbone interact. energy: -0.043 local terms energy: -153.990720 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -524.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365339 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -150.215 Base-Backbone interact. energy: 0.053 local terms energy: -142.939190 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -511.087115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.087115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213723 (E_RNA) where: Base-Base interactions energy: -368.887 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.004 local terms energy: -146.085692 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -497.479731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.341659 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.029 local terms energy: -134.194859 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -46.698 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -478.448924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.448924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.836119 (E_RNA) where: Base-Base interactions energy: -351.641 where: short stacking energy: -139.607 Base-Backbone interact. energy: -1.011 local terms energy: -126.184359 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -567.077788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.077788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356832 (E_RNA) where: Base-Base interactions energy: -409.688 where: short stacking energy: -159.716 Base-Backbone interact. energy: -0.003 local terms energy: -157.665553 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.195 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: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -565.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781402 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.457 local terms energy: -170.399870 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -51.463 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: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -563.203873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.634497 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -157.890 Base-Backbone interact. energy: -0.002 local terms energy: -157.128896 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -546.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.369490 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.217 local terms energy: -147.092081 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.458 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -546.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.742501 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.020 local terms energy: -154.129764 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -527.356702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.356702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968708 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.167 local terms energy: -139.266369 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -44.538 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: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -535.934746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.341044 (E_RNA) where: Base-Base interactions energy: -378.592 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.017 local terms energy: -157.732166 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -49.837 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: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -500.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.346176 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.189 local terms energy: -133.323324 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -42.731 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: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -506.058303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.058303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.206568 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.016 local terms energy: -125.524462 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -477.967154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.967154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.467290 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.046 local terms energy: -123.473346 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -38.858 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: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -566.747178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896070 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.009 local terms energy: -161.992783 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -558.349396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523165 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.010 local terms energy: -163.795106 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -551.771673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.066823 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.000 local terms energy: -160.448332 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -48.148 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: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -545.974683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.293970 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.001 local terms energy: -149.218627 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.730 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: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -530.982282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.982282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692055 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.009 local terms energy: -147.246609 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -531.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.042380 (E_RNA) where: Base-Base interactions energy: -380.132 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.176 local terms energy: -152.086196 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -525.814726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.814726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913202 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.053 local terms energy: -146.492866 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -521.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.588734 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -138.403 Base-Backbone interact. energy: -0.251 local terms energy: -145.583147 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -500.250944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.250944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.574953 (E_RNA) where: Base-Base interactions energy: -366.273 where: short stacking energy: -146.763 Base-Backbone interact. energy: -0.006 local terms energy: -136.759218 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -453.965114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.461349 (E_RNA) where: Base-Base interactions energy: -335.017 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.131 local terms energy: -125.313808 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -570.284707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.703850 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.001 local terms energy: -169.348617 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.672 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: -567.753283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968192 (E_RNA) where: Base-Base interactions energy: -406.853 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.240 local terms energy: -160.875211 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -549.227157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334947 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.000 local terms energy: -152.816741 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -543.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343139 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.027 local terms energy: -150.349091 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -46.550 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: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -536.153163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.223634 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.050 local terms energy: -149.445599 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -46.931 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: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.717094 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.018 local terms energy: -138.191054 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -46.855 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -513.676547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734528 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.086 local terms energy: -141.456407 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -510.328850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.328850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.924151 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.142 local terms energy: -154.608851 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -499.283436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858313 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.002 local terms energy: -136.067783 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -478.079360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.669833 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -134.336 Base-Backbone interact. energy: -0.092 local terms energy: -125.673949 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -569.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040443 (E_RNA) where: Base-Base interactions energy: -399.859 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.131 local terms energy: -170.050443 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -49.374 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -569.422372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590206 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.001 local terms energy: -166.215244 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -540.899490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.899490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.383179 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.003 local terms energy: -146.048386 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -44.732 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: 288 Temperature: 1.050000 Total energy: -542.300403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.591457 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.009 local terms energy: -153.888081 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -534.038930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.038930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232404 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.083 local terms energy: -139.427787 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -42.931 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: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -511.536569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.536569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.689123 (E_RNA) where: Base-Base interactions energy: -367.758 where: short stacking energy: -138.014 Base-Backbone interact. energy: -0.141 local terms energy: -143.790281 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -43.503 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: 288 Temperature: 1.200000 Total energy: -520.987160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.344050 (E_RNA) where: Base-Base interactions energy: -380.057 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.113 local terms energy: -141.174024 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -46.784 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -495.467386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.467386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.936170 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.091 local terms energy: -139.409638 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -495.463405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.463405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.005633 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.097 local terms energy: -132.157597 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -46.059 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -491.359054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.359054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578480 (E_RNA) where: Base-Base interactions energy: -363.888 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.136 local terms energy: -129.024061 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -566.389187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614999 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.003 local terms energy: -162.329323 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -567.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521448 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -159.157 Base-Backbone interact. energy: -0.278 local terms energy: -165.045339 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -551.634794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.048779 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.002 local terms energy: -161.912252 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -45.254 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: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -549.981015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489046 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.001 local terms energy: -154.117015 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.491 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: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -532.090503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.217209 (E_RNA) where: Base-Base interactions energy: -383.381 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.714 local terms energy: -148.122184 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -46.540 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: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -538.583092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.789297 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -152.030 Base-Backbone interact. energy: 0.140 local terms energy: -155.354553 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -506.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.943416 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.589 local terms energy: -135.827582 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -509.347743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.609982 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.951 local terms energy: -137.483430 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -44.302 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: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -498.676704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.676704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836513 (E_RNA) where: Base-Base interactions energy: -371.409 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.696 local terms energy: -126.731033 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -43.159 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -480.526292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.526292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.948500 (E_RNA) where: Base-Base interactions energy: -357.210 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.005 local terms energy: -126.127392 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -574.969357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046710 (E_RNA) where: Base-Base interactions energy: -412.844 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.005 local terms energy: -162.197764 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.908 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -559.530189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.530189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713284 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.000 local terms energy: -160.963410 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -551.159484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.415424 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.178 local terms energy: -155.216989 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.159 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: 290 Temperature: 1.050000 Total energy: -543.860761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539445 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.001 local terms energy: -158.140882 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -533.477900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.477900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.891171 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.006 local terms energy: -146.716714 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -529.294663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.552967 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -151.327 Base-Backbone interact. energy: -0.050 local terms energy: -143.022380 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -45.658 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -520.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.552714 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -146.210 Base-Backbone interact. energy: -0.146 local terms energy: -144.656913 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -508.938745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.938745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.058171 (E_RNA) where: Base-Base interactions energy: -370.573 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.002 local terms energy: -138.483611 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -45.118 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: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -491.303929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.303929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.855691 (E_RNA) where: Base-Base interactions energy: -357.792 where: short stacking energy: -132.772 Base-Backbone interact. energy: -0.001 local terms energy: -134.062240 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -494.952582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209557 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.001 local terms energy: -130.878372 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -45.326 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -574.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284667 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.025 local terms energy: -163.329714 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -562.909982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.158893 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.004 local terms energy: -163.765240 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -550.989943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.989943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.123195 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.016 local terms energy: -146.121000 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -538.578092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091591 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.582 local terms energy: -144.811251 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.363 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -536.668188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.668188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.254558 (E_RNA) where: Base-Base interactions energy: -379.093 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.030 local terms energy: -158.131076 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -522.283520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459095 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -143.167 Base-Backbone interact. energy: -0.002 local terms energy: -148.823253 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -513.205601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823053 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.002 local terms energy: -137.703750 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -498.271919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.331339 (E_RNA) where: Base-Base interactions energy: -363.884 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.332 local terms energy: -135.115407 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -496.180899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463642 (E_RNA) where: Base-Base interactions energy: -358.428 where: short stacking energy: -144.791 Base-Backbone interact. energy: -0.086 local terms energy: -138.615185 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -520.936182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.936182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580410 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -145.800 Base-Backbone interact. energy: -0.340 local terms energy: -146.542360 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -571.920567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269155 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.123 local terms energy: -164.077841 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.122 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -566.274741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.522679 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.010 local terms energy: -166.142676 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -544.815613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039980 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.016 local terms energy: -156.894301 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -543.780214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.780214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936344 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.091 local terms energy: -146.251281 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.213 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: 292 Temperature: 1.100000 Total energy: -538.344950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.836845 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.252 local terms energy: -150.094486 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -528.085415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.246021 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -147.887 Base-Backbone interact. energy: -0.043 local terms energy: -146.122916 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -510.160402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.160402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.430522 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.578 local terms energy: -137.135592 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -508.418636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.418636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.871594 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.016 local terms energy: -138.711824 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -515.774243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.774243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.117900 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -139.516 Base-Backbone interact. energy: 0.081 local terms energy: -147.977805 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -486.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.458943 (E_RNA) where: Base-Base interactions energy: -352.936 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.015 local terms energy: -134.508281 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.562 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: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -572.783396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.783396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122181 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.407 local terms energy: -167.814858 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -560.419928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422382 (E_RNA) where: Base-Base interactions energy: -404.087 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.002 local terms energy: -156.333694 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -541.348955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.755303 (E_RNA) where: Base-Base interactions energy: -388.348 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.486 local terms energy: -152.921242 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.077 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: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -544.069716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.427643 (E_RNA) where: Base-Base interactions energy: -387.139 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.801 local terms energy: -156.487977 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -45.130 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -526.548914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.082645 (E_RNA) where: Base-Base interactions energy: -384.903 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.030 local terms energy: -142.149492 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -45.663 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -507.654122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.654122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.994666 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.031 local terms energy: -134.165459 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -43.458 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -519.657436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.657436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101258 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.585 local terms energy: -144.741029 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.661 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -522.179500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213594 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.282 local terms energy: -145.873862 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -48.822 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -500.517094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.826712 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.015 local terms energy: -136.353462 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -42.662 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -489.033701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.033701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.226083 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -135.801 Base-Backbone interact. energy: -0.597 local terms energy: -129.180770 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -42.062 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -567.133214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538795 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.008 local terms energy: -163.206405 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.406 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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -553.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980888 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.003 local terms energy: -157.564812 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.173 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: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -554.905675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093958 (E_RNA) where: Base-Base interactions energy: -400.038 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.027 local terms energy: -155.028118 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -47.546 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -542.842795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.842795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386223 (E_RNA) where: Base-Base interactions energy: -389.482 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.009 local terms energy: -153.895906 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -531.138253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.275351 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.302 local terms energy: -145.745079 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -45.869 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -530.494136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.494136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.623564 (E_RNA) where: Base-Base interactions energy: -390.129 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.012 local terms energy: -141.482409 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -514.514053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.514053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038952 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.314 local terms energy: -137.436381 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -44.598 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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -508.557123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.843882 (E_RNA) where: Base-Base interactions energy: -371.618 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.083 local terms energy: -137.952886 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -497.719535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.745458 (E_RNA) where: Base-Base interactions energy: -361.469 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.306 local terms energy: -135.970752 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -496.768438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.768438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.547190 (E_RNA) where: Base-Base interactions energy: -367.931 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.269 local terms energy: -129.346875 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -43.737 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: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -565.831506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062165 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.281 local terms energy: -156.809929 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.786 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.508120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568416 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.007 local terms energy: -166.225911 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -561.590285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.920771 (E_RNA) where: Base-Base interactions energy: -406.266 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.121 local terms energy: -155.996329 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -544.005361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.005361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077047 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.329 local terms energy: -140.149615 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.365 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: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -550.635616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825265 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.003 local terms energy: -163.706326 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.585 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -517.384907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.384907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.804799 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -145.988 Base-Backbone interact. energy: -0.113 local terms energy: -139.934988 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -42.692 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: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -517.955791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.955791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.218935 (E_RNA) where: Base-Base interactions energy: -382.186 where: short stacking energy: -146.153 Base-Backbone interact. energy: -1.326 local terms energy: -134.706370 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -42.125 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: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -501.911360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.911360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.133122 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.685 local terms energy: -137.956060 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -43.396 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: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -509.823510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686170 (E_RNA) where: Base-Base interactions energy: -367.434 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.124 local terms energy: -143.128656 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -503.846780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.846780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.417330 (E_RNA) where: Base-Base interactions energy: -364.865 where: short stacking energy: -138.440 Base-Backbone interact. energy: -0.020 local terms energy: -139.532506 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -560.013012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.045615 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.016 local terms energy: -159.019193 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -562.701120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921921 (E_RNA) where: Base-Base interactions energy: -411.728 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.323 local terms energy: -150.870505 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.424 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -554.320968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.669860 (E_RNA) where: Base-Base interactions energy: -398.249 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.002 local terms energy: -156.418879 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -550.361410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062606 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.017 local terms energy: -164.600173 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.975 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -543.105807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.105807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.248885 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -146.533 Base-Backbone interact. energy: -0.005 local terms energy: -156.735394 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -511.103912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438600 (E_RNA) where: Base-Base interactions energy: -379.195 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.092 local terms energy: -132.151391 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -510.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.457970 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -145.348 Base-Backbone interact. energy: -0.589 local terms energy: -141.327298 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -44.813 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: 296 Temperature: 1.250000 Total energy: -488.793287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.793287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.261525 (E_RNA) where: Base-Base interactions energy: -360.970 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.001 local terms energy: -128.289998 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -493.180183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.180183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.751333 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -136.176 Base-Backbone interact. energy: -0.116 local terms energy: -134.461688 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -481.659291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.659291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173672 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.167 local terms energy: -124.845128 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -556.666772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.862354 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.633 local terms energy: -158.251012 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -574.782710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.939978 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.740267 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.038 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.778320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.778320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846635 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.000 local terms energy: -159.035880 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -545.995135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.995135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.144237 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.001 local terms energy: -148.835700 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -530.096474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.760497 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -144.316 Base-Backbone interact. energy: 0.649 local terms energy: -153.030790 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -43.578 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -531.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714573 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.274 local terms energy: -146.432836 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -45.474 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: 297 Temperature: 1.200000 Total energy: -519.809861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.809861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856417 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -150.932 Base-Backbone interact. energy: 1.557 local terms energy: -144.502797 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -508.654842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.654842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.801157 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -147.033 Base-Backbone interact. energy: -0.001 local terms energy: -130.233560 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -43.552 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -490.697950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.697950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375972 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.356 local terms energy: -126.032365 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -44.758 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -490.236809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.236809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.566216 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.011 local terms energy: -119.969632 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -38.439 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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -567.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100360 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.003 local terms energy: -159.054988 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -559.633237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814889 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.001 local terms energy: -162.506316 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -543.558698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.712584 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.078 local terms energy: -140.866050 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -49.126 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -546.708143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.708143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070485 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.058 local terms energy: -158.777729 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.047 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: 298 Temperature: 1.100000 Total energy: -535.183413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279129 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.299 local terms energy: -138.867484 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -527.192021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.731467 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -147.160 Base-Backbone interact. energy: 0.396 local terms energy: -152.736658 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -46.901 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -511.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645045 (E_RNA) where: Base-Base interactions energy: -376.634 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.054 local terms energy: -136.184736 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -43.365 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -495.491462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.491462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.122752 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.024 local terms energy: -127.477377 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.731 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: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -500.487151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.487151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.885270 (E_RNA) where: Base-Base interactions energy: -359.584 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.002 local terms energy: -141.299726 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -43.923 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: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -477.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.633031 (E_RNA) where: Base-Base interactions energy: -350.340 where: short stacking energy: -133.402 Base-Backbone interact. energy: -0.783 local terms energy: -127.510180 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -573.455767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.455767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461353 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.157 local terms energy: -168.362594 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -28.576 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -552.547242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.765442 (E_RNA) where: Base-Base interactions energy: -395.390 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.003 local terms energy: -157.371650 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -51.144 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -557.453683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.453683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.742673 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.001 local terms energy: -156.166841 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -536.334165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.735207 (E_RNA) where: Base-Base interactions energy: -389.442 where: short stacking energy: -151.470 Base-Backbone interact. energy: -0.004 local terms energy: -147.744244 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -547.324075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731763 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -159.365 Base-Backbone interact. energy: -0.001 local terms energy: -158.493698 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.285 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -521.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.608509 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -149.012 Base-Backbone interact. energy: -0.267 local terms energy: -144.848147 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -537.374196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.374196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.100658 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.003 local terms energy: -154.787521 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -505.644104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.644104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850876 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.092 local terms energy: -116.060504 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -511.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744433 (E_RNA) where: Base-Base interactions energy: -377.077 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.003 local terms energy: -134.664623 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -46.858 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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -489.994890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.994890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.177267 (E_RNA) where: Base-Base interactions energy: -361.334 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.004 local terms energy: -128.839147 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -37.871 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -571.556794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.556794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752510 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -160.429412 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -570.175776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.175776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332795 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -156.700 Base-Backbone interact. energy: -0.016 local terms energy: -167.492213 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -49.472 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -556.875705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.250641 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.610 local terms energy: -154.393062 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.455224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896469 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.122 local terms energy: -154.317036 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -48.741 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: 300 Temperature: 1.100000 Total energy: -526.355492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.643565 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.003 local terms energy: -150.741010 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -531.819866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591934 (E_RNA) where: Base-Base interactions energy: -371.718 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.044 local terms energy: -160.829910 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -520.773558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457554 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.043 local terms energy: -141.703095 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -46.356 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: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.143976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.143976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365437 (E_RNA) where: Base-Base interactions energy: -366.294 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.010 local terms energy: -139.061361 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.705 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: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -504.678112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.146803 (E_RNA) where: Base-Base interactions energy: -372.243 where: short stacking energy: -141.274 Base-Backbone interact. energy: -0.283 local terms energy: -132.621001 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -43.856 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -491.499362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.409909 (E_RNA) where: Base-Base interactions energy: -355.147 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.383 local terms energy: -136.879734 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.257 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -568.450704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.616949 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.065 local terms energy: -163.359836 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -560.914676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.312955 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.230090 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -49.475 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: 301 Temperature: 1.000000 Total energy: -547.475584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.660577 (E_RNA) where: Base-Base interactions energy: -397.275 where: short stacking energy: -157.928 Base-Backbone interact. energy: 1.017 local terms energy: -151.402367 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.782 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -547.581599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.709088 (E_RNA) where: Base-Base interactions energy: -392.779 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.346 local terms energy: -155.584860 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -532.977638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347783 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.055 local terms energy: -148.717238 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -45.796 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -531.193021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.193021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432202 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.375 local terms energy: -154.296230 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -527.017391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527114 (E_RNA) where: Base-Base interactions energy: -378.704 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.003 local terms energy: -148.820652 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -516.019929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312059 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.001 local terms energy: -145.893282 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -499.593182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.593182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248507 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.032 local terms energy: -133.342490 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -502.375620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.889932 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.047 local terms energy: -139.394605 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -577.019646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333611 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.018 local terms energy: -161.076263 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -546.905003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324482 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.600 local terms energy: -169.797287 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -555.767607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271633 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.014 local terms energy: -164.933199 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.784 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -535.083039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138790 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.003 local terms energy: -143.572409 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.468834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.468834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883591 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.787 local terms energy: -153.422887 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -522.728687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.728687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.888656 (E_RNA) where: Base-Base interactions energy: -378.709 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.181 local terms energy: -143.999328 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -533.362707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.734952 (E_RNA) where: Base-Base interactions energy: -380.340 where: short stacking energy: -142.376 Base-Backbone interact. energy: -0.001 local terms energy: -153.414374 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -520.160988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.414531 (E_RNA) where: Base-Base interactions energy: -372.088 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.050 local terms energy: -148.275949 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -46.297 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -509.258677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.258677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.404017 (E_RNA) where: Base-Base interactions energy: -361.316 where: short stacking energy: -133.171 Base-Backbone interact. energy: -0.174 local terms energy: -147.914193 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -43.458 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -499.438798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.438798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.990332 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.429 local terms energy: -133.192302 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -42.321 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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -564.293045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527713 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -162.795 Base-Backbone interact. energy: -0.576 local terms energy: -157.048017 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -553.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.271056 (E_RNA) where: Base-Base interactions energy: -402.962 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.002 local terms energy: -151.307138 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.614789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647122 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.718 local terms energy: -153.920259 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -545.854551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065915 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.046 local terms energy: -144.248294 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -540.451239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660786 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -148.512 Base-Backbone interact. energy: 0.625 local terms energy: -155.073557 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.301 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: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -513.175402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.494739 (E_RNA) where: Base-Base interactions energy: -369.053 where: short stacking energy: -140.949 Base-Backbone interact. energy: -0.004 local terms energy: -144.437389 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -519.037530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755159 (E_RNA) where: Base-Base interactions energy: -369.741 where: short stacking energy: -143.843 Base-Backbone interact. energy: -0.002 local terms energy: -150.242784 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -499.406284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.378128 (E_RNA) where: Base-Base interactions energy: -359.590 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.001 local terms energy: -141.128630 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -511.324769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.324769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.736265 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.003 local terms energy: -142.796298 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -45.875 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: 303 Temperature: 1.350000 Total energy: -487.965943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.965943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.480174 (E_RNA) where: Base-Base interactions energy: -369.453 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.005 local terms energy: -119.022156 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -557.116261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.233437 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.043 local terms energy: -162.178108 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.117 (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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -558.054503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.054503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288643 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.005 local terms energy: -154.754266 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -49.529 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -571.143277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.265388 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.082 local terms energy: -166.299882 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -52.249 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -546.587625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.587625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885254 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.057 local terms energy: -157.678578 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -545.265123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.265123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.443482 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.002 local terms energy: -148.453488 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.084 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -539.119772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.558590 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.814 local terms energy: -154.641543 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -47.720 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: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -519.655917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929172 (E_RNA) where: Base-Base interactions energy: -385.706 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.008 local terms energy: -134.214885 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -516.763359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.085280 (E_RNA) where: Base-Base interactions energy: -378.538 where: short stacking energy: -146.120 Base-Backbone interact. energy: -0.295 local terms energy: -138.376908 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -512.115285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271476 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -148.602 Base-Backbone interact. energy: -0.014 local terms energy: -134.179739 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -41.728 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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -491.847750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.847750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.468916 (E_RNA) where: Base-Base interactions energy: -342.162 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.112 local terms energy: -150.194997 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -44.076 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: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -559.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595225 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -159.238 Base-Backbone interact. energy: -0.002 local terms energy: -159.680358 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -565.610168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.245835 (E_RNA) where: Base-Base interactions energy: -404.931 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.181 local terms energy: -161.134157 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.816 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -551.908323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.908323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136450 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.100 local terms energy: -153.226480 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -550.813177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888456 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.001 local terms energy: -153.942390 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.214 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -547.419398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.419398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.723664 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.001 local terms energy: -157.754255 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.060 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: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -541.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847592 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -155.688 Base-Backbone interact. energy: 0.021 local terms energy: -151.874631 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -44.398 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -524.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.838307 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.004 local terms energy: -146.912548 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.287 (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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -508.932713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.932713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510633 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.003 local terms energy: -143.391077 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -487.779515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.779515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542037 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.011 local terms energy: -131.713329 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -41.925 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: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -508.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.600837 (E_RNA) where: Base-Base interactions energy: -370.651 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.024 local terms energy: -137.925958 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -46.571 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -568.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852618 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.043 local terms energy: -164.992806 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -36.755 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -50.212 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -552.045944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.045944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321118 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -156.703 Base-Backbone interact. energy: -0.007 local terms energy: -156.938794 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -551.647295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502495 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.123 local terms energy: -158.377578 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -538.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.657568 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.177 local terms energy: -153.933441 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -542.767944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.767944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833268 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.017 local terms energy: -152.732554 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.425 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -530.502256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594908 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -149.715 Base-Backbone interact. energy: 0.862 local terms energy: -141.890889 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -521.247931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.247931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678040 (E_RNA) where: Base-Base interactions energy: -377.004 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.127 local terms energy: -144.547573 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.877 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -506.446580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.446580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.647369 (E_RNA) where: Base-Base interactions energy: -383.287 where: short stacking energy: -148.354 Base-Backbone interact. energy: -0.033 local terms energy: -123.326873 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -41.874 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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -519.481515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.191447 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.011 local terms energy: -137.832134 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -511.781290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959428 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.378 local terms energy: -136.288721 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -560.425112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738601 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.001 local terms energy: -155.336299 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.459 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -566.611450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851851 (E_RNA) where: Base-Base interactions energy: -399.211 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.044 local terms energy: -167.597358 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -536.382920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540324 (E_RNA) where: Base-Base interactions energy: -392.232 where: short stacking energy: -149.813 Base-Backbone interact. energy: -0.005 local terms energy: -144.303010 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -44.274 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: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -546.500915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.500915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.780708 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.073 local terms energy: -149.663399 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -538.863741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.863741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053878 (E_RNA) where: Base-Base interactions energy: -379.395 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.001 local terms energy: -160.250889 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -536.525569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995273 (E_RNA) where: Base-Base interactions energy: -381.985 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.165 local terms energy: -154.845569 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -42.656 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: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -512.906579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.906579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078617 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.004 local terms energy: -138.939784 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -518.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.436169 (E_RNA) where: Base-Base interactions energy: -375.192 where: short stacking energy: -146.632 Base-Backbone interact. energy: 0.366 local terms energy: -143.610099 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -503.395222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.395222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.643778 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.001 local terms energy: -135.852798 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -501.808800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396170 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.113 local terms energy: -134.364449 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -568.437646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.437646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519106 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.122 local terms energy: -157.790305 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.931 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -555.543324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.543324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888514 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.043 local terms energy: -150.733670 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -554.831818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.831818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.149749 (E_RNA) where: Base-Base interactions energy: -394.816 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.063 local terms energy: -160.964104 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -530.572115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.957163 (E_RNA) where: Base-Base interactions energy: -385.029 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.350 local terms energy: -145.578179 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -547.130867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.369930 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.002 local terms energy: -160.157633 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -523.960972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.960972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.378348 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.001 local terms energy: -146.218555 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -510.461289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.461289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206205 (E_RNA) where: Base-Base interactions energy: -363.824 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.936 local terms energy: -146.445800 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -502.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.265455 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.287 local terms energy: -136.819992 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -514.465535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675065 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.099 local terms energy: -136.555844 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -42.626 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -502.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753739 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.340 local terms energy: -129.691243 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -45.739 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: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -569.861519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954316 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.289 local terms energy: -168.236546 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -551.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465546 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -156.289 Base-Backbone interact. energy: -0.009 local terms energy: -158.089523 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.930 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: 309 Temperature: 1.000000 Total energy: -544.474385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027177 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.124 local terms energy: -155.808349 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -552.953942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.953942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.304999 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.000 local terms energy: -156.372733 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -527.766925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002534 (E_RNA) where: Base-Base interactions energy: -376.317 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.156 local terms energy: -151.529281 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -512.922934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.922934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.427419 (E_RNA) where: Base-Base interactions energy: -368.953 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.038 local terms energy: -144.884018 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -40.493 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -516.523249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.566264 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -152.679 Base-Backbone interact. energy: 0.593 local terms energy: -124.988664 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -43.752 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: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -506.343080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.343080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.869284 (E_RNA) where: Base-Base interactions energy: -366.572 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.745 local terms energy: -139.552190 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -513.708049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.708049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.190417 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.107 local terms energy: -142.238385 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -41.029 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -496.236511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.236511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.788149 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -135.207 Base-Backbone interact. energy: 0.333 local terms energy: -129.750714 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -41.770 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -573.462046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518157 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.006 local terms energy: -168.037078 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -48.709 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -552.695362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989396 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.019 local terms energy: -159.929418 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -548.172178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.172178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497917 (E_RNA) where: Base-Base interactions energy: -396.890 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.273 local terms energy: -151.700201 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -552.571997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.763912 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.083 local terms energy: -153.351751 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -526.907772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.907772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.044275 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.766 local terms energy: -151.865366 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -525.446824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.918725 (E_RNA) where: Base-Base interactions energy: -381.364 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.018 local terms energy: -144.803386 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -518.489234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.489234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028246 (E_RNA) where: Base-Base interactions energy: -389.047 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.306 local terms energy: -130.531729 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -532.884359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069162 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.001 local terms energy: -139.369495 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -40.020 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -519.379976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091246 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.038 local terms energy: -152.648821 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -48.903 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: 310 Temperature: 1.350000 Total energy: -496.206052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497616 (E_RNA) where: Base-Base interactions energy: -363.823 where: short stacking energy: -141.431 Base-Backbone interact. energy: 0.422 local terms energy: -133.097338 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -43.749 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -575.082706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109070 (E_RNA) where: Base-Base interactions energy: -408.117 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.030 local terms energy: -166.962528 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -548.006717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091829 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.002 local terms energy: -154.370759 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -548.863754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170367 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.002 local terms energy: -145.540746 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.303 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -539.210921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457813 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.002 local terms energy: -151.693186 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.941480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.116075 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.130 local terms energy: -153.340833 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -46.664 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -526.782436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.782436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155656 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.133 local terms energy: -146.401960 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -45.054 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -514.516210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.516210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712040 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.068 local terms energy: -138.003513 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -510.667317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.831362 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -151.585 Base-Backbone interact. energy: 2.189 local terms energy: -136.305635 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -45.250 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: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -515.275948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551337 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.000 local terms energy: -139.100429 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -44.118 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -502.449366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.449366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.830016 (E_RNA) where: Base-Base interactions energy: -350.001 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.291 local terms energy: -152.537827 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -43.815 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -570.554031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.554031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.695279 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.005 local terms energy: -162.462179 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -46.994 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: -547.417264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.417264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851562 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.158 local terms energy: -143.746691 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -46.816 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -555.967055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216055 (E_RNA) where: Base-Base interactions energy: -402.000 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.109 local terms energy: -154.107723 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -543.565590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.565590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974895 (E_RNA) where: Base-Base interactions energy: -391.444 where: short stacking energy: -154.025 Base-Backbone interact. energy: -0.008 local terms energy: -152.522824 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.274 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -522.042699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.455142 (E_RNA) where: Base-Base interactions energy: -380.299 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.106 local terms energy: -142.049504 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -535.578103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.578103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.708314 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.075 local terms energy: -137.773610 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -48.417 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -520.888085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.043012 (E_RNA) where: Base-Base interactions energy: -380.575 where: short stacking energy: -145.091 Base-Backbone interact. energy: -0.055 local terms energy: -140.412257 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -519.217941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.790099 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.130 local terms energy: -144.694793 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -509.054156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.054156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511328 (E_RNA) where: Base-Base interactions energy: -371.405 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.002 local terms energy: -138.104500 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -512.934084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.934084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.441090 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.042 local terms energy: -142.831174 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -44.359 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -573.179089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.586355 (E_RNA) where: Base-Base interactions energy: -401.860 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.281 local terms energy: -171.446010 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.634 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -562.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.851960 (E_RNA) where: Base-Base interactions energy: -406.173 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.217 local terms energy: -156.461658 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.803 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: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -550.546566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.546566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754190 (E_RNA) where: Base-Base interactions energy: -394.979 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.006 local terms energy: -155.769342 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -546.649367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113526 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.133 local terms energy: -152.395307 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -539.890091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302348 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.221 local terms energy: -140.435494 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -530.479409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.479409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.929409 (E_RNA) where: Base-Base interactions energy: -379.494 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.001 local terms energy: -151.434459 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -45.715 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: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -539.983504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.983504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512910 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.237 local terms energy: -143.385150 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -47.122 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: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -526.692251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.692251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.153274 (E_RNA) where: Base-Base interactions energy: -387.416 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.004 local terms energy: -139.733719 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -45.764 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: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -512.124583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.124583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493683 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.023 local terms energy: -141.614748 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -47.487 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: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -495.956362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.956362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.520139 (E_RNA) where: Base-Base interactions energy: -361.771 where: short stacking energy: -134.781 Base-Backbone interact. energy: -0.043 local terms energy: -134.705380 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -41.834 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -573.352553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438497 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.587 local terms energy: -163.675976 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.474 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: 314 Temperature: 0.950000 Total energy: -557.667191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.920057 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.315 local terms energy: -154.062006 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -47.257 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: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -558.331879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469908 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -153.602 Base-Backbone interact. energy: -0.122 local terms energy: -162.077207 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.200 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -556.628608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.628608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063667 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.233 local terms energy: -162.820971 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -535.949740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016875 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.158 local terms energy: -137.722720 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -536.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832159 (E_RNA) where: Base-Base interactions energy: -377.117 where: short stacking energy: -147.341 Base-Backbone interact. energy: 0.871 local terms energy: -160.585427 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -45.876 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -527.389448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771620 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.007 local terms energy: -136.859304 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -46.336 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -525.370929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.589769 (E_RNA) where: Base-Base interactions energy: -376.069 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.158 local terms energy: -150.261305 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.777 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: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.021995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.476627 (E_RNA) where: Base-Base interactions energy: -371.750 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.290 local terms energy: -139.437020 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -501.086414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.412056 (E_RNA) where: Base-Base interactions energy: -372.661 where: short stacking energy: -139.589 Base-Backbone interact. energy: -0.126 local terms energy: -128.625277 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.249 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: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -569.347503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515400 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.001 local terms energy: -163.587917 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -47.106 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -572.829376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982942 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.244 local terms energy: -164.715265 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -48.581 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -564.690832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.690832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826557 (E_RNA) where: Base-Base interactions energy: -402.168 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.130 local terms energy: -162.529078 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.076 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -553.274565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.274565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738413 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.009 local terms energy: -150.874321 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.464 (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: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -547.377898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.377898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.910029 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.289 local terms energy: -158.622541 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -529.257884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.257884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522361 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.062 local terms energy: -145.257948 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -518.119118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.448760 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.004 local terms energy: -143.491706 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -45.472 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: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -517.115455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.115455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.435150 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -144.444 Base-Backbone interact. energy: -0.006 local terms energy: -149.707111 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -497.356254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.480975 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.285 local terms energy: -141.991885 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -42.495 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: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -495.808279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.808279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.289944 (E_RNA) where: Base-Base interactions energy: -363.051 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.005 local terms energy: -133.572207 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -575.303327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.303327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.358478 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.474 local terms energy: -161.856953 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -573.058246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.058246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162489 (E_RNA) where: Base-Base interactions energy: -414.782 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.007 local terms energy: -158.372756 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -557.012002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.012002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268478 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.214 local terms energy: -157.504896 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -554.072771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278220 (E_RNA) where: Base-Base interactions energy: -395.349 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.167 local terms energy: -158.762217 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -534.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757808 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.034 local terms energy: -141.892171 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -43.807 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: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -538.054537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.054537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.233981 (E_RNA) where: Base-Base interactions energy: -378.618 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.140 local terms energy: -159.476480 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.982 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: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -515.537731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.777551 (E_RNA) where: Base-Base interactions energy: -362.120 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.011 local terms energy: -153.647119 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -509.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.278942 (E_RNA) where: Base-Base interactions energy: -380.440 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.231 local terms energy: -129.607844 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -505.855519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.855519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191662 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.645 local terms energy: -136.466534 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.256 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: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -492.741575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.741575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.322219 (E_RNA) where: Base-Base interactions energy: -363.695 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.225 local terms energy: -129.401947 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -558.153811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.153811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312109 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.006 local terms energy: -162.590883 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -572.604273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.604273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.002658 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.001 local terms energy: -166.580636 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.134 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -563.342931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.342931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605000 (E_RNA) where: Base-Base interactions energy: -396.928 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.010 local terms energy: -166.909856 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -550.640309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.034522 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -149.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.771467 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -535.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.936647 (E_RNA) where: Base-Base interactions energy: -386.976 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.498 local terms energy: -148.462346 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -527.705291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143256 (E_RNA) where: Base-Base interactions energy: -386.797 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.145 local terms energy: -143.388414 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -517.288572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.288572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.637105 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -145.027 Base-Backbone interact. energy: -0.074 local terms energy: -140.244933 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -521.480150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.480150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715530 (E_RNA) where: Base-Base interactions energy: -368.644 where: short stacking energy: -139.282 Base-Backbone interact. energy: -0.025 local terms energy: -153.047038 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -481.051699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.051699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246566 (E_RNA) where: Base-Base interactions energy: -355.201 where: short stacking energy: -126.427 Base-Backbone interact. energy: -0.362 local terms energy: -125.683453 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -39.946 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: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -500.396183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691590 (E_RNA) where: Base-Base interactions energy: -361.008 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.563 local terms energy: -141.852793 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.295 (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: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -567.088322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.088322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250384 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.778 local terms energy: -163.999776 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -560.120570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.495550 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.003 local terms energy: -165.504868 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -46.601 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: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -561.481716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.481716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023018 (E_RNA) where: Base-Base interactions energy: -401.772 where: short stacking energy: -157.923 Base-Backbone interact. energy: -0.001 local terms energy: -160.249653 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -51.544 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -540.363482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.667679 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.008 local terms energy: -154.648025 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -526.123447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.123447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504215 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -146.647 Base-Backbone interact. energy: -0.468 local terms energy: -139.624018 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -529.921866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.921866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227480 (E_RNA) where: Base-Base interactions energy: -383.248 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.026 local terms energy: -146.953968 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -45.785 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -524.049951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.049951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312885 (E_RNA) where: Base-Base interactions energy: -372.885 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.002 local terms energy: -151.425641 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -42.979 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -519.583146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.583146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.273295 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.575 local terms energy: -139.948022 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -46.755 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: 9, replica: 2 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -502.740899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953335 (E_RNA) where: Base-Base interactions energy: -369.523 where: short stacking energy: -136.537 Base-Backbone interact. energy: -0.450 local terms energy: -132.980632 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -42.160 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: 318 Temperature: 1.350000 Total energy: -483.023843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.855831 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.379 local terms energy: -125.537864 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -564.640491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.756628 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.028 local terms energy: -162.151680 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -47.048 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -555.180074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281728 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.042 local terms energy: -153.501160 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -548.222941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613223 (E_RNA) where: Base-Base interactions energy: -387.944 where: short stacking energy: -151.862 Base-Backbone interact. energy: -0.002 local terms energy: -160.667694 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -45.296 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -547.783176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.783176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003322 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.013 local terms energy: -150.586307 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -525.546002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817123 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -148.447 Base-Backbone interact. energy: 0.606 local terms energy: -140.589630 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -41.665 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: 319 Temperature: 1.150000 Total energy: -546.190588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491076 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.042 local terms energy: -146.527274 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -513.362624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589121 (E_RNA) where: Base-Base interactions energy: -376.594 where: short stacking energy: -137.723 Base-Backbone interact. energy: -0.022 local terms energy: -136.973113 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -42.831 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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -520.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.622739 (E_RNA) where: Base-Base interactions energy: -373.279 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.051 local terms energy: -147.552918 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -503.090763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.090763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.376068 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -134.213 Base-Backbone interact. energy: -0.003 local terms energy: -147.376297 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -46.914 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: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -489.665021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.757722 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.007 local terms energy: -135.936343 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -561.733784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960516 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.495420 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.299 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -549.523881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.523881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.839219 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.001 local terms energy: -150.086734 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -563.324407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.324407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.736259 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.156 local terms energy: -163.311173 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -546.268229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.541560 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -146.285 Base-Backbone interact. energy: -0.241 local terms energy: -156.621466 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.792 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -543.790152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.790152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740057 (E_RNA) where: Base-Base interactions energy: -393.566 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.199 local terms energy: -151.781132 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -516.401310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.401310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.932162 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -141.018 Base-Backbone interact. energy: -0.005 local terms energy: -142.107886 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -46.040 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -534.733891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881351 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.015 local terms energy: -145.843797 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -45.246 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -501.986961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.295131 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -136.417 Base-Backbone interact. energy: -0.744 local terms energy: -135.531137 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -40.300 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: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -505.308749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538320 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.912 local terms energy: -138.630279 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -45.296 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: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -472.418895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.019303 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.168 local terms energy: -113.765911 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -574.053186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.053186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361306 (E_RNA) where: Base-Base interactions energy: -406.616 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.003 local terms energy: -167.742741 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -51.558 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -573.830029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.952579 (E_RNA) where: Base-Base interactions energy: -409.512 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -164.439889 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -555.050136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.122177 (E_RNA) where: Base-Base interactions energy: -392.944 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.150 local terms energy: -162.027426 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -545.976800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265330 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -154.076279 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.782 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -528.184689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.184689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.659669 (E_RNA) where: Base-Base interactions energy: -377.579 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.001 local terms energy: -151.079699 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -44.352 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: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -519.678371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.678371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.143556 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.092 local terms energy: -145.306276 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -45.707 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -521.408650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.699647 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.325 local terms energy: -141.951158 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -47.426 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -515.425477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.658866 (E_RNA) where: Base-Base interactions energy: -374.328 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.004 local terms energy: -141.327182 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -42.636 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -500.726073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.129559 (E_RNA) where: Base-Base interactions energy: -367.506 where: short stacking energy: -144.167 Base-Backbone interact. energy: -0.007 local terms energy: -134.166676 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.403 (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: 321 Temperature: 1.350000 Total energy: -495.393560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126043 (E_RNA) where: Base-Base interactions energy: -355.060 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.241 local terms energy: -140.825040 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -44.225 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: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -572.285668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.474067 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.445 local terms energy: -163.821884 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -555.315527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517273 (E_RNA) where: Base-Base interactions energy: -399.678 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.042 local terms energy: -155.873305 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.202 (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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -552.626635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.626635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835767 (E_RNA) where: Base-Base interactions energy: -390.566 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.002 local terms energy: -162.267409 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -542.002988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334388 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.004 local terms energy: -147.763037 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -47.124 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -544.312087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.798431 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.003 local terms energy: -153.116206 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -504.412565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734835 (E_RNA) where: Base-Base interactions energy: -364.142 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.047 local terms energy: -140.546151 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -40.434 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -526.941591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.046575 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.086 local terms energy: -135.292511 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -508.834748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.759646 (E_RNA) where: Base-Base interactions energy: -377.611 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.070 local terms energy: -132.078037 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -44.672 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: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -485.173009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.173009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613353 (E_RNA) where: Base-Base interactions energy: -351.358 where: short stacking energy: -135.143 Base-Backbone interact. energy: -0.651 local terms energy: -134.106140 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -501.937424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.823139 (E_RNA) where: Base-Base interactions energy: -356.963 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.006 local terms energy: -147.018499 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -565.710711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.710711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833931 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.001 local terms energy: -159.764637 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.932 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: 323 Temperature: 0.950000 Total energy: -558.817273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.956878 (E_RNA) where: Base-Base interactions energy: -398.709 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.001 local terms energy: -160.246214 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -547.372159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972954 (E_RNA) where: Base-Base interactions energy: -389.837 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.134860 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -544.595606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.595606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785725 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.000 local terms energy: -161.000355 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -550.293930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.293930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578161 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.283 local terms energy: -162.266928 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.917 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -520.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164255 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -149.113 Base-Backbone interact. energy: -0.230 local terms energy: -143.873516 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -44.502 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: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -509.932755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.686537 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.088 local terms energy: -136.228716 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -511.258903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139937 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -140.604 Base-Backbone interact. energy: -0.149 local terms energy: -154.258087 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -509.827093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.827093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.375795 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.037 local terms energy: -144.281849 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -497.845212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.887221 (E_RNA) where: Base-Base interactions energy: -365.487 where: short stacking energy: -132.706 Base-Backbone interact. energy: -0.009 local terms energy: -132.391003 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -39.767 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: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -563.350061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449439 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.002 local terms energy: -156.734851 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -561.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368544 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.159 local terms energy: -159.027779 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -551.155760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.155760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.455159 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.036 local terms energy: -162.514945 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -539.939035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.507162 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.507 local terms energy: -141.567055 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -545.758997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.847571 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.004 local terms energy: -149.761616 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -522.505938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.505938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.160342 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -150.254 Base-Backbone interact. energy: -0.130 local terms energy: -137.590729 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -41.549 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: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -527.537161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.537161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092074 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.003 local terms energy: -150.867773 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -498.347922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.347922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.613826 (E_RNA) where: Base-Base interactions energy: -377.087 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.011 local terms energy: -122.665146 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -511.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749997 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.429 local terms energy: -142.857588 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -499.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.936775 (E_RNA) where: Base-Base interactions energy: -371.644 where: short stacking energy: -143.183 Base-Backbone interact. energy: -0.001 local terms energy: -128.291458 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -44.151 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -564.137423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.217343 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.073 local terms energy: -155.297212 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -556.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.590091 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -155.600 Base-Backbone interact. energy: -0.213 local terms energy: -159.271079 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -554.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478747 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -154.222 Base-Backbone interact. energy: -0.188 local terms energy: -157.933870 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -550.793479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.793479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990286 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.006 local terms energy: -148.868463 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -539.934035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.934035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.187857 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.023 local terms energy: -149.269882 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.307 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -528.294153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.294153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754908 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.157 local terms energy: -138.369374 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -44.417 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -502.711548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.711548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.878735 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -145.954 Base-Backbone interact. energy: -0.052 local terms energy: -118.937566 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -40.080 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -517.744833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.744833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.398376 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -140.543 Base-Backbone interact. energy: -0.049 local terms energy: -142.365756 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -497.238946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.385664 (E_RNA) where: Base-Base interactions energy: -360.591 where: short stacking energy: -135.682 Base-Backbone interact. energy: -0.335 local terms energy: -136.459757 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -38.909 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: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -496.494391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.494391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959984 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.077 local terms energy: -139.828945 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -562.132503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.132503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332396 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.006 local terms energy: -158.498307 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.578 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -564.270573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.270573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549217 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -158.887 Base-Backbone interact. energy: 0.425 local terms energy: -159.254517 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -558.236539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.236539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.846886 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.039 local terms energy: -156.380787 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.658 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -566.842368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922524 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.002 local terms energy: -161.820719 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -539.717992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.316233 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.123 local terms energy: -147.506473 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -525.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762837 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.228 local terms energy: -149.679105 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -519.386127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.386127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.545803 (E_RNA) where: Base-Base interactions energy: -377.644 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.039 local terms energy: -142.216671 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -505.553290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.114758 (E_RNA) where: Base-Base interactions energy: -371.721 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.222 local terms energy: -134.171136 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -498.576352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.576352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759304 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -128.746 Base-Backbone interact. energy: -0.129 local terms energy: -144.390166 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -485.606796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689652 (E_RNA) where: Base-Base interactions energy: -365.338 where: short stacking energy: -143.624 Base-Backbone interact. energy: 0.505 local terms energy: -123.998903 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -569.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.019757 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.008492 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -550.165034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450331 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.028 local terms energy: -153.190591 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -555.055752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202715 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.305 local terms energy: -154.924003 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -543.066875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321726 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.038 local terms energy: -147.555124 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -544.392511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517855 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -146.043 Base-Backbone interact. energy: -0.007 local terms energy: -157.788881 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -46.720 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -526.751073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161181 (E_RNA) where: Base-Base interactions energy: -384.874 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.024 local terms energy: -142.263745 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -49.580 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -510.874799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.874799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.227451 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.230 local terms energy: -139.147192 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -45.751 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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -518.836771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.836771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291996 (E_RNA) where: Base-Base interactions energy: -372.818 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.093 local terms energy: -146.380471 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.843 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -497.478163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973779 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.221 local terms energy: -141.651662 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.496 (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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -503.502546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.866048 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -144.787 Base-Backbone interact. energy: -0.227 local terms energy: -134.970944 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -569.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340691 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.004 local terms energy: -164.244921 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -554.715521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.715521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050997 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -155.514 Base-Backbone interact. energy: 0.294 local terms energy: -155.595042 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -551.658536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.753835 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.005 local terms energy: -154.136886 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -550.582326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.582326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166870 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -158.314 Base-Backbone interact. energy: -1.425 local terms energy: -157.805941 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -49.214 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -540.385503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.385503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.484700 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.254 local terms energy: -145.595464 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -535.686483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.959036 (E_RNA) where: Base-Base interactions energy: -385.043 where: short stacking energy: -152.784 Base-Backbone interact. energy: -0.001 local terms energy: -150.915249 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -517.252479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132876 (E_RNA) where: Base-Base interactions energy: -382.395 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.002 local terms energy: -135.735564 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -502.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.984227 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.092 local terms energy: -130.202754 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.633 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -497.191817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.191817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.010722 (E_RNA) where: Base-Base interactions energy: -359.687 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.183 local terms energy: -138.140262 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -44.630 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -463.245820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.245820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.540784 (E_RNA) where: Base-Base interactions energy: -336.474 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.010 local terms energy: -127.057415 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -37.604 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -573.745415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.745415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.007992 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.007 local terms energy: -173.690101 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -553.676282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944642 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.177 local terms energy: -153.021236 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -537.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790882 (E_RNA) where: Base-Base interactions energy: -390.228 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.035 local terms energy: -150.775970 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -543.366796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425234 (E_RNA) where: Base-Base interactions energy: -393.649 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.006 local terms energy: -149.770114 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.459 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -533.880895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986315 (E_RNA) where: Base-Base interactions energy: -378.915 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.009 local terms energy: -155.062607 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -524.173834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.173834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.888658 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -152.548 Base-Backbone interact. energy: 0.719 local terms energy: -137.780678 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -45.430 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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -523.092706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.092706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.269038 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -146.787 Base-Backbone interact. energy: -0.728 local terms energy: -143.906526 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -46.224 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: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -512.152301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.152301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.458949 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.091 local terms energy: -138.044328 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -492.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.770638 (E_RNA) where: Base-Base interactions energy: -357.289 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.012 local terms energy: -136.470075 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -486.061499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.468192 (E_RNA) where: Base-Base interactions energy: -348.278 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.174 local terms energy: -138.942564 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -570.366261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606420 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.002 local terms energy: -160.596072 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.730 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -552.837170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.837170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.058086 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.012 local terms energy: -153.549505 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.057 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: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -559.378179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.794129 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.002 local terms energy: -165.929328 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -543.210987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.210987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581677 (E_RNA) where: Base-Base interactions energy: -398.358 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.028 local terms energy: -145.195862 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -532.889619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.889619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180372 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.002 local terms energy: -147.796367 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -531.053399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611011 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.587 local terms energy: -147.805598 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -508.085745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.085745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.603630 (E_RNA) where: Base-Base interactions energy: -369.458 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.146 local terms energy: -138.999536 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.026 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -519.376080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.427361 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -148.935 Base-Backbone interact. energy: -0.054 local terms energy: -138.339307 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -45.103 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: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -483.997627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.331259 (E_RNA) where: Base-Base interactions energy: -364.328 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.768 local terms energy: -120.631916 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -482.341886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.635852 (E_RNA) where: Base-Base interactions energy: -354.805 where: short stacking energy: -128.546 Base-Backbone interact. energy: 0.196 local terms energy: -128.026959 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -37.158 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: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -570.066359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223978 (E_RNA) where: Base-Base interactions energy: -409.218 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.001 local terms energy: -161.005116 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -550.735234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.134099 (E_RNA) where: Base-Base interactions energy: -396.206 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.000 local terms energy: -154.927737 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -550.411789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455408 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.012 local terms energy: -154.207136 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -46.714 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -541.289013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.874337 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.030539 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -542.403435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.403435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738531 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.004 local terms energy: -151.564415 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.335 (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: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.050096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.050096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.312542 (E_RNA) where: Base-Base interactions energy: -390.555 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.001 local terms energy: -142.756563 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.305 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: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -516.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142926 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.202 local terms energy: -152.791455 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -523.499166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.705121 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.006 local terms energy: -139.828510 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -48.504 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: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -495.007709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591555 (E_RNA) where: Base-Base interactions energy: -364.725 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.123 local terms energy: -131.738028 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -496.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.722372 (E_RNA) where: Base-Base interactions energy: -361.697 where: short stacking energy: -140.865 Base-Backbone interact. energy: 0.723 local terms energy: -135.748125 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -559.900244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974352 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.023 local terms energy: -147.425735 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -554.170908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312730 (E_RNA) where: Base-Base interactions energy: -394.292 where: short stacking energy: -156.337 Base-Backbone interact. energy: -0.292 local terms energy: -159.729552 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -564.941930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.941930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212512 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.331 local terms energy: -164.384365 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.988 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -540.635323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801191 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.013 local terms energy: -143.723332 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -531.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.937074 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.009 local terms energy: -146.233802 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -537.587208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681637 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.049 local terms energy: -154.122504 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -46.253 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -527.004831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.242939 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.300 local terms energy: -143.057168 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -42.279 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: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -497.088104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.088104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.425754 (E_RNA) where: Base-Base interactions energy: -363.503 where: short stacking energy: -140.652 Base-Backbone interact. energy: 2.193 local terms energy: -137.374587 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.459187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.715065 (E_RNA) where: Base-Base interactions energy: -361.307 where: short stacking energy: -133.633 Base-Backbone interact. energy: 0.182 local terms energy: -133.589952 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -41.254 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -472.392896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.392896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.122477 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -136.866 Base-Backbone interact. energy: -0.224 local terms energy: -123.520104 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -561.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905989 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -157.421 Base-Backbone interact. energy: 1.347 local terms energy: -152.619580 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -555.600642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.600642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707951 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.006 local terms energy: -160.222775 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -551.292122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.292122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476882 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.042 local terms energy: -147.701773 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.444 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -532.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.374881 (E_RNA) where: Base-Base interactions energy: -380.417 where: short stacking energy: -146.051 Base-Backbone interact. energy: -0.008 local terms energy: -151.949323 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -544.237969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.237969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612461 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.002 local terms energy: -155.482154 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -515.235293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.852726 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.036 local terms energy: -137.350405 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.441 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -527.226307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.226307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257197 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.103 local terms energy: -137.886113 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -45.578 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -519.079026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.079026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456503 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -145.504 Base-Backbone interact. energy: -0.010 local terms energy: -141.044055 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -483.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.292162 (E_RNA) where: Base-Base interactions energy: -358.879 where: short stacking energy: -133.921 Base-Backbone interact. energy: -0.624 local terms energy: -124.789585 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -43.541 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -455.856902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169469 (E_RNA) where: Base-Base interactions energy: -347.146 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.059 local terms energy: -108.964778 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -37.759 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -561.595972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.595972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.772926 (E_RNA) where: Base-Base interactions energy: -405.286 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.091 local terms energy: -156.395822 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -552.773792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.921549 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.203 local terms energy: -150.895017 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -46.414 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -553.220853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701486 (E_RNA) where: Base-Base interactions energy: -397.900 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.003 local terms energy: -155.798196 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -47.470 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -543.097728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342860 (E_RNA) where: Base-Base interactions energy: -392.642 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.631 local terms energy: -150.069455 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -46.333 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: 334 Temperature: 1.100000 Total energy: -542.188788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466284 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.051 local terms energy: -159.381206 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -529.784974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.784974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626892 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.710 local terms energy: -150.080723 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -45.920 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -534.856643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264561 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.014 local terms energy: -144.555119 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -510.906768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310578 (E_RNA) where: Base-Base interactions energy: -366.377 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.822 local terms energy: -144.111773 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -500.181872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.181872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.281478 (E_RNA) where: Base-Base interactions energy: -364.277 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.004 local terms energy: -138.073220 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -476.900714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.342108 (E_RNA) where: Base-Base interactions energy: -356.923 where: short stacking energy: -136.103 Base-Backbone interact. energy: 0.260 local terms energy: -120.679743 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -38.901 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: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -560.794973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.794973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949055 (E_RNA) where: Base-Base interactions energy: -402.927 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.012 local terms energy: -158.009684 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -46.778 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: 335 Temperature: 0.950000 Total energy: -561.012139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063501 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.003 local terms energy: -160.944795 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -552.487478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.487478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.943204 (E_RNA) where: Base-Base interactions energy: -397.107 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.072 local terms energy: -155.764029 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -533.850779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.850779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.370322 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -152.596 Base-Backbone interact. energy: 0.508 local terms energy: -148.558739 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -539.231304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519959 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.004 local terms energy: -152.360885 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -44.296 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -526.610065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687446 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.060 local terms energy: -148.255678 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -44.400 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -518.312453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.312453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.620950 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.007 local terms energy: -139.903990 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.875 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -503.048716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.048716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391845 (E_RNA) where: Base-Base interactions energy: -363.881 where: short stacking energy: -135.175 Base-Backbone interact. energy: -0.045 local terms energy: -139.465597 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -503.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.931739 (E_RNA) where: Base-Base interactions energy: -373.470 where: short stacking energy: -139.432 Base-Backbone interact. energy: -0.446 local terms energy: -130.240764 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -488.053261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.053261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.777796 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -139.856 Base-Backbone interact. energy: -0.026 local terms energy: -125.847437 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -569.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.310485 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.004 local terms energy: -161.676842 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -46.947 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: 336 Temperature: 0.950000 Total energy: -552.085303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.085303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128795 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.006 local terms energy: -152.126620 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -553.398677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.398677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535162 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -154.927 Base-Backbone interact. energy: -1.003 local terms energy: -158.229460 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -45.743 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: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -531.287190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.287190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484608 (E_RNA) where: Base-Base interactions energy: -381.939 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.012 local terms energy: -149.533441 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -522.419637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638484 (E_RNA) where: Base-Base interactions energy: -377.725 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.008 local terms energy: -144.905498 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -40.514 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -525.464646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.464646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.979685 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.117 local terms energy: -146.761129 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.323 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -526.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.491627 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.590 local terms energy: -146.583280 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -512.569171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.569171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.790351 (E_RNA) where: Base-Base interactions energy: -369.710 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.025 local terms energy: -143.055279 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.245 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: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -499.521108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.521108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.464757 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.548 local terms energy: -134.692521 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -510.868950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303951 (E_RNA) where: Base-Base interactions energy: -375.113 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.006 local terms energy: -136.184782 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.545 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -571.634433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890632 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.008 local terms energy: -158.624053 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -557.436378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500304 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.003 local terms energy: -156.523346 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -544.299383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381257 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.057 local terms energy: -148.955416 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -48.049 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -540.461339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732863 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.082 local terms energy: -155.056925 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -45.616 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -521.543675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775666 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.736 local terms energy: -141.950847 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -526.711989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.983466 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.054 local terms energy: -145.087602 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -45.855 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -524.601894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971919 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.021 local terms energy: -140.275306 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.322 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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -508.064086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.230257 (E_RNA) where: Base-Base interactions energy: -372.705 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.046 local terms energy: -135.479980 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -44.486 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: 337 Temperature: 1.300000 Total energy: -498.838214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108082 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.005 local terms energy: -129.136764 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -43.244 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -506.858309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.858309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549871 (E_RNA) where: Base-Base interactions energy: -358.697 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.006 local terms energy: -148.846480 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.080 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -574.523799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.523799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822750 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -167.589844 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -51.274 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -561.432890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.614007 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.123 local terms energy: -163.069129 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -48.182 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -556.501482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153158 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.640977 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -51.133 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -533.155477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.155477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295359 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.176 local terms energy: -150.140682 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -529.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.769156 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -148.141 Base-Backbone interact. energy: -1.016 local terms energy: -140.935232 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -530.588351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.840419 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.621 local terms energy: -142.391593 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.385 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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -510.701470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.191357 (E_RNA) where: Base-Base interactions energy: -371.980 where: short stacking energy: -143.659 Base-Backbone interact. energy: -0.113 local terms energy: -139.098941 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -522.821580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.821580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.059444 (E_RNA) where: Base-Base interactions energy: -379.441 where: short stacking energy: -142.591 Base-Backbone interact. energy: -0.280 local terms energy: -143.728974 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -518.420628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.420628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.799438 (E_RNA) where: Base-Base interactions energy: -369.436 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.244 local terms energy: -149.119950 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -45.240 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: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -495.878911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.878911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.902699 (E_RNA) where: Base-Base interactions energy: -367.318 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.092 local terms energy: -129.623968 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -577.041657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.041657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293545 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.281 local terms energy: -167.510653 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -560.245865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.245865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393786 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.000 local terms energy: -161.065131 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -554.883771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.961175 (E_RNA) where: Base-Base interactions energy: -404.589 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.016 local terms energy: -150.356124 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -48.500 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: 339 Temperature: 1.050000 Total energy: -540.346996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.346996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.466275 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -152.154 Base-Backbone interact. energy: -0.295 local terms energy: -153.183093 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -47.283 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -533.812326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225556 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -143.715 Base-Backbone interact. energy: 0.223 local terms energy: -154.096909 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -512.212673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.212673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572940 (E_RNA) where: Base-Base interactions energy: -371.225 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.170 local terms energy: -141.177213 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -518.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.068558 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -146.902 Base-Backbone interact. energy: -0.009 local terms energy: -138.469023 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -513.200937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.200937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.607274 (E_RNA) where: Base-Base interactions energy: -374.611 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.048 local terms energy: -138.947899 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -46.124 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -506.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.770193 (E_RNA) where: Base-Base interactions energy: -362.604 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.893 local terms energy: -143.273586 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -43.176 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: 339 Temperature: 1.350000 Total energy: -484.957253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.957253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.303103 (E_RNA) where: Base-Base interactions energy: -353.167 where: short stacking energy: -130.701 Base-Backbone interact. energy: 0.805 local terms energy: -132.941789 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -44.103 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: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -580.892729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292988 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.002 local terms energy: -170.711703 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -557.965650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450282 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.524 local terms energy: -156.290084 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -47.143 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -549.624657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128016 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.019 local terms energy: -152.676502 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -49.033 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -546.957425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.957425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343044 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -158.627 Base-Backbone interact. energy: -0.164 local terms energy: -151.710631 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -538.518194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.518194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711150 (E_RNA) where: Base-Base interactions energy: -388.735 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.280 local terms energy: -149.695437 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -44.241 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: 340 Temperature: 1.150000 Total energy: -524.049723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.049723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.401978 (E_RNA) where: Base-Base interactions energy: -373.726 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.659 local terms energy: -150.017234 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -45.028 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -521.794051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.794051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.104731 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.437 local terms energy: -148.012006 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -520.314836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.314836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737278 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -149.257 Base-Backbone interact. energy: -0.033 local terms energy: -136.626963 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -502.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.589389 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.001 local terms energy: -127.971707 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -44.690 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: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -498.844701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.844701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.289979 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.034 local terms energy: -125.348945 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -45.413 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -569.240497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.240497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396942 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -161.852 Base-Backbone interact. energy: -0.003 local terms energy: -165.742599 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -559.807709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974438 (E_RNA) where: Base-Base interactions energy: -398.140 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.832138 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -35.447 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -555.097769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.097769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269175 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.002 local terms energy: -157.565891 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -553.974691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.138579 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.241 local terms energy: -150.092504 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -543.119403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.520979 (E_RNA) where: Base-Base interactions energy: -398.331 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.003 local terms energy: -145.629114 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -521.566213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035570 (E_RNA) where: Base-Base interactions energy: -373.274 where: short stacking energy: -138.490 Base-Backbone interact. energy: -0.000 local terms energy: -148.760910 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -42.666 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -517.465051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.465051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.851559 (E_RNA) where: Base-Base interactions energy: -375.556 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.005 local terms energy: -142.290568 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.209 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: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -518.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004854 (E_RNA) where: Base-Base interactions energy: -373.135 where: short stacking energy: -141.883 Base-Backbone interact. energy: -0.010 local terms energy: -145.859882 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -45.550 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -509.614386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.614386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.933524 (E_RNA) where: Base-Base interactions energy: -366.177 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.283 local terms energy: -144.037043 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -496.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974463 (E_RNA) where: Base-Base interactions energy: -359.369 where: short stacking energy: -136.308 Base-Backbone interact. energy: -0.080 local terms energy: -137.525742 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -40.045 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: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -566.298652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500569 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.002 local terms energy: -163.601031 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.988 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: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -566.070522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.070522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.283468 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.027 local terms energy: -166.894273 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.230 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -551.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362120 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.079 local terms energy: -155.721051 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -534.179959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.667428 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -151.589 Base-Backbone interact. energy: -0.331 local terms energy: -149.334202 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -539.948329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.948329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.122243 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.007 local terms energy: -152.311024 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.728 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -531.051292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.051292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.351193 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.002 local terms energy: -142.241111 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -523.848393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.848393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.976853 (E_RNA) where: Base-Base interactions energy: -375.442 where: short stacking energy: -143.526 Base-Backbone interact. energy: -0.115 local terms energy: -148.419172 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -44.732 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -524.806427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.806427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986925 (E_RNA) where: Base-Base interactions energy: -382.388 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.168 local terms energy: -142.489090 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -517.394107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.194321 (E_RNA) where: Base-Base interactions energy: -367.733 where: short stacking energy: -147.079 Base-Backbone interact. energy: 1.497 local terms energy: -151.959123 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -489.796820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199074 (E_RNA) where: Base-Base interactions energy: -347.172 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.070 local terms energy: -142.956382 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -45.472 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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -566.854702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.854702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.034965 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.002 local terms energy: -166.702984 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.440 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: 343 Temperature: 0.950000 Total energy: -568.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022487 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -162.968 Base-Backbone interact. energy: 1.385 local terms energy: -158.558356 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -46.981 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: 343 Temperature: 1.000000 Total energy: -544.846459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275568 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.019 local terms energy: -152.851766 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.429 (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: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -549.333700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.333700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.572338 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -153.222 Base-Backbone interact. energy: -0.004 local terms energy: -157.362329 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.471 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: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -524.831237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.831237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986117 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.729 local terms energy: -152.167618 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -44.947 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -538.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822024 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.037 local terms energy: -154.494991 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -529.336301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003940 (E_RNA) where: Base-Base interactions energy: -375.940 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.041 local terms energy: -154.022601 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -536.021802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.021802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.353945 (E_RNA) where: Base-Base interactions energy: -392.269 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.003 local terms energy: -144.273939 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -507.614657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.614657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.610347 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.038 local terms energy: -140.809942 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -474.487495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.487495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.116902 (E_RNA) where: Base-Base interactions energy: -346.978 where: short stacking energy: -128.291 Base-Backbone interact. energy: 2.095 local terms energy: -130.233891 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -570.820394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202838 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.239 local terms energy: -168.580042 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -563.439460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.439460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575310 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.064 local terms energy: -157.583573 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -551.602616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.602616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.940105 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.002 local terms energy: -154.792379 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -536.212583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.404346 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.003 local terms energy: -152.675630 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -526.144546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.196898 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -156.332 Base-Backbone interact. energy: 0.896 local terms energy: -138.083952 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -526.742482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083634 (E_RNA) where: Base-Base interactions energy: -383.108 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.184 local terms energy: -143.791725 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -520.725523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.725523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506683 (E_RNA) where: Base-Base interactions energy: -380.462 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.123 local terms energy: -140.921517 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -518.303221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466757 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.002 local terms energy: -142.496713 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -42.140 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: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -482.262602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.349241 (E_RNA) where: Base-Base interactions energy: -365.345 where: short stacking energy: -140.724 Base-Backbone interact. energy: -0.416 local terms energy: -117.587636 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -504.165250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537287 (E_RNA) where: Base-Base interactions energy: -373.632 where: short stacking energy: -149.378 Base-Backbone interact. energy: -0.101 local terms energy: -130.804419 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -571.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.455320 (E_RNA) where: Base-Base interactions energy: -412.532 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.413 local terms energy: -158.510982 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -570.761835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.761835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.838654 (E_RNA) where: Base-Base interactions energy: -413.364 where: short stacking energy: -167.679 Base-Backbone interact. energy: -0.003 local terms energy: -157.471502 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -551.418011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.418011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637406 (E_RNA) where: Base-Base interactions energy: -395.582 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.023 local terms energy: -156.032934 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -542.761364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.990031 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -155.657 Base-Backbone interact. energy: 2.331 local terms energy: -145.892539 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -16.744 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -534.431072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.431072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719556 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -150.941 Base-Backbone interact. energy: -0.002 local terms energy: -146.778441 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -536.070451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172042 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.281 local terms energy: -151.300232 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -529.104016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359486 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.022 local terms energy: -144.017472 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.013 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: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -501.940722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.940722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.501555 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.004 local terms energy: -136.486168 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -481.988160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.988160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319667 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -128.837 Base-Backbone interact. energy: -0.025 local terms energy: -128.032094 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -41.391 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: 345 Temperature: 1.350000 Total energy: -506.380330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.917051 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.009 local terms energy: -133.311648 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -44.191 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -578.917547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388295 (E_RNA) where: Base-Base interactions energy: -408.183 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.001 local terms energy: -171.203646 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -560.582021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.582021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667176 (E_RNA) where: Base-Base interactions energy: -397.401 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.003 local terms energy: -163.262810 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -546.561933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.561933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.711235 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.241 local terms energy: -155.354519 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -46.879 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -538.870757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.169490 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -148.349 Base-Backbone interact. energy: -0.050 local terms energy: -154.354371 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -534.124394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.124394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418882 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.575 local terms energy: -161.157911 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -533.305818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.814778 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.025 local terms energy: -142.550057 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -517.829894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.895250 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.113 local terms energy: -134.774985 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -41.896 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: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -518.934690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.934690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.329286 (E_RNA) where: Base-Base interactions energy: -380.296 where: short stacking energy: -154.055 Base-Backbone interact. energy: 0.310 local terms energy: -139.343199 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -43.180 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: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -500.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255861 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.290 local terms energy: -142.945492 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -470.072834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.072834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.867563 (E_RNA) where: Base-Base interactions energy: -344.085 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.004 local terms energy: -126.779375 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -569.416971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.416971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667296 (E_RNA) where: Base-Base interactions energy: -406.642 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.000 local terms energy: -163.024628 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -568.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413742 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.006 local terms energy: -162.434222 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -47.723 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: 347 Temperature: 1.000000 Total energy: -554.141797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.299882 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.041 local terms energy: -151.387814 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.091 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: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -543.505103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685993 (E_RNA) where: Base-Base interactions energy: -391.192 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.005 local terms energy: -153.144483 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -534.891137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.891137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.044949 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -146.375 Base-Backbone interact. energy: -0.003 local terms energy: -149.230541 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -43.637 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -533.494686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949260 (E_RNA) where: Base-Base interactions energy: -388.030 where: short stacking energy: -154.562 Base-Backbone interact. energy: -0.041 local terms energy: -149.706634 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -516.947844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.947844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.309895 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.211 local terms energy: -147.238794 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -44.399 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -509.463503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.818324 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -144.033 Base-Backbone interact. energy: -0.345 local terms energy: -141.519922 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -513.845528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.845528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210986 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.001 local terms energy: -141.942986 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -46.236 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: 347 Temperature: 1.350000 Total energy: -488.979974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.979974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541764 (E_RNA) where: Base-Base interactions energy: -357.214 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.063 local terms energy: -132.544452 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -41.582 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -578.462854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523305 (E_RNA) where: Base-Base interactions energy: -414.617 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.006 local terms energy: -163.900407 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -571.250713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346940 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.010 local terms energy: -160.868719 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -557.658307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781910 (E_RNA) where: Base-Base interactions energy: -403.694 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.000 local terms energy: -154.087468 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.235 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -550.744543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.744543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124894 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.003 local terms energy: -163.320623 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -538.512603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.512603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799738 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.319 local terms energy: -148.397232 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -525.348299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.475827 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.077 local terms energy: -142.804771 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -40.755 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: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -525.907660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.513362 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.402 local terms energy: -139.543803 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -43.012 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: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -504.170531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.608737 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -139.812 Base-Backbone interact. energy: -0.040 local terms energy: -144.965517 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -510.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405413 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.000 local terms energy: -146.762125 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -42.243 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -497.479394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.479394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.890935 (E_RNA) where: Base-Base interactions energy: -358.450 where: short stacking energy: -140.069 Base-Backbone interact. energy: 0.453 local terms energy: -139.893551 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -45.575 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -564.639740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687041 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.196 local terms energy: -161.406271 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -48.038 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -560.685417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.749932 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.589 local terms energy: -157.700825 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -47.274 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -562.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319750 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.123 local terms energy: -161.541916 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -548.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930793 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.008 local terms energy: -144.033324 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -546.475548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.821212 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.045 local terms energy: -154.607459 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -527.509101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.509101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.780886 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -142.803 Base-Backbone interact. energy: -0.022 local terms energy: -145.157297 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -512.815632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026924 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.002 local terms energy: -131.114150 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -39.891 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -516.542342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.378736 (E_RNA) where: Base-Base interactions energy: -381.750 where: short stacking energy: -144.287 Base-Backbone interact. energy: -0.008 local terms energy: -135.621132 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -504.558233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707151 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -150.335 Base-Backbone interact. energy: -0.512 local terms energy: -124.573433 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -494.550466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.423833 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.037 local terms energy: -139.415550 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -41.693 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: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -568.492546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.740017 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.019 local terms energy: -164.520636 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.818 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -556.412588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.412588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.555275 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.002 local terms energy: -159.044079 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -556.101337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.278845 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.001 local terms energy: -156.011313 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -46.249 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: 350 Temperature: 1.050000 Total energy: -545.736560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.736560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.005081 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.010 local terms energy: -160.209097 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -46.353 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: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -542.555992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708944 (E_RNA) where: Base-Base interactions energy: -387.357 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.725 local terms energy: -154.627349 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.129 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -525.436181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.436181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788959 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -149.238 Base-Backbone interact. energy: -0.015 local terms energy: -148.301615 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.240 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -518.073864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.073864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.289798 (E_RNA) where: Base-Base interactions energy: -383.695 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.003 local terms energy: -134.591852 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -495.249455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.249455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857855 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.020 local terms energy: -128.446896 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.237 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -514.066821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267517 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.022 local terms energy: -141.552833 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -44.530 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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -489.777127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.777127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086094 (E_RNA) where: Base-Base interactions energy: -365.088 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.004 local terms energy: -124.994363 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -43.304 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -579.507435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604032 (E_RNA) where: Base-Base interactions energy: -416.852 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.002 local terms energy: -162.750753 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.759 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: 351 Temperature: 0.950000 Total energy: -575.415064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667143 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.574 local terms energy: -170.304403 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -561.282599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402157 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.010 local terms energy: -154.750332 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -542.466801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841620 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.004 local terms energy: -156.648211 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -541.679376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.961975 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -153.466 Base-Backbone interact. energy: 0.641 local terms energy: -145.048702 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -45.547 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: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -522.135488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312841 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -142.447 Base-Backbone interact. energy: -1.162 local terms energy: -141.784022 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -43.817 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -525.059806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.059806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386295 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.013 local terms energy: -142.067593 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.258 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -519.598908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361424 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.335 local terms energy: -143.199088 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -43.908 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -500.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.658002 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -139.442 Base-Backbone interact. energy: -0.258 local terms energy: -137.666454 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -502.990151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.990151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.333156 (E_RNA) where: Base-Base interactions energy: -377.904 where: short stacking energy: -143.975 Base-Backbone interact. energy: 0.437 local terms energy: -125.865424 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -46.730 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -577.407608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833397 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.002 local terms energy: -174.342894 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -567.846377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.846377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990630 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.011 local terms energy: -161.046077 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.303 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -557.238324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594682 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.053 local terms energy: -150.052117 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -539.472629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.641461 (E_RNA) where: Base-Base interactions energy: -382.844 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.594 local terms energy: -156.203735 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.562 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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -527.358790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.569735 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.003 local terms energy: -139.239316 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -530.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.903991 (E_RNA) where: Base-Base interactions energy: -387.911 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.162 local terms energy: -142.830914 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.880 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: 352 Temperature: 1.200000 Total energy: -524.943988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.943988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.160893 (E_RNA) where: Base-Base interactions energy: -387.448 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.582 local terms energy: -137.131221 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -44.899 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -513.028047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.872564 (E_RNA) where: Base-Base interactions energy: -362.474 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.035 local terms energy: -151.363762 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -503.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.022774 (E_RNA) where: Base-Base interactions energy: -369.917 where: short stacking energy: -144.250 Base-Backbone interact. energy: 0.756 local terms energy: -134.862658 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -44.699 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -490.133983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.133983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547129 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -131.979 Base-Backbone interact. energy: 1.539 local terms energy: -137.050053 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -44.220 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -569.601237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.601237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846493 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.575 local terms energy: -157.960410 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -571.803866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923001 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.010 local terms energy: -169.540035 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -52.112 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -539.884945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.884945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979584 (E_RNA) where: Base-Base interactions energy: -393.503 where: short stacking energy: -152.781 Base-Backbone interact. energy: 0.187 local terms energy: -146.664076 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -546.258962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854924 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.110991 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -47.616 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: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -530.509099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.509099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.786220 (E_RNA) where: Base-Base interactions energy: -383.785 where: short stacking energy: -148.426 Base-Backbone interact. energy: 1.345 local terms energy: -148.346875 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -541.349000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449493 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.002 local terms energy: -153.213602 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -517.235724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.757631 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.008 local terms energy: -135.004029 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -44.564 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -509.498462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001636 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.001 local terms energy: -139.279876 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -45.257 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: 353 Temperature: 1.300000 Total energy: -510.711360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.213150 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -137.597 Base-Backbone interact. energy: 0.661 local terms energy: -145.169876 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -492.358772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.358772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048638 (E_RNA) where: Base-Base interactions energy: -361.527 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.642 local terms energy: -130.879769 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -42.247 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -569.802744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973716 (E_RNA) where: Base-Base interactions energy: -409.350 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.002 local terms energy: -161.627787 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -574.099794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.380530 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.049 local terms energy: -161.912529 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -553.909616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354205 (E_RNA) where: Base-Base interactions energy: -397.929 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.001 local terms energy: -157.041302 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -545.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551944 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.762598 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -50.607 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -547.279666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460590 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.017 local terms energy: -155.055885 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -531.306896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486039 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -142.906 Base-Backbone interact. energy: -0.001 local terms energy: -148.550438 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -513.343901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.343901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.723879 (E_RNA) where: Base-Base interactions energy: -381.789 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.088 local terms energy: -131.847422 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -45.388 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: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -519.890157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.890157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.769976 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.043 local terms energy: -140.554933 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -520.622786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.622786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.230235 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.250 local terms energy: -143.293605 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -45.409 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: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -499.608631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.608631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851642 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.002 local terms energy: -121.816327 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -565.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.488011 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.003 local terms energy: -160.145133 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -563.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535312 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.420 local terms energy: -161.791005 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -540.264671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403350 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.282 local terms energy: -139.215345 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -543.070822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.070822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282392 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.503 local terms energy: -148.171148 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -43.885 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -527.777565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415300 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -147.646 Base-Backbone interact. energy: -0.007 local terms energy: -150.631549 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -549.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397013 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.197 local terms energy: -150.769719 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -47.099 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -525.970599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.534882 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.658 local terms energy: -145.922888 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -525.648922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.921775 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.042 local terms energy: -146.788244 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -500.799775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.799775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.504237 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -136.162 Base-Backbone interact. energy: -0.053 local terms energy: -128.042980 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -39.916 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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -487.514522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.514522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940711 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -137.048 Base-Backbone interact. energy: -0.164 local terms energy: -120.476261 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -42.736 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -564.897862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267331 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.269 local terms energy: -159.288135 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.781 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: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -566.798627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.991004 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.589 local terms energy: -158.625439 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -549.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.978807 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.049 local terms energy: -155.065020 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.612 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -533.246296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.246296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.334697 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -144.947 Base-Backbone interact. energy: -0.016 local terms energy: -142.048363 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.883 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -526.962347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.490966 (E_RNA) where: Base-Base interactions energy: -380.148 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.059 local terms energy: -147.284456 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -540.216505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.325788 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.067 local terms energy: -146.302129 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -532.891537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.891537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.558465 (E_RNA) where: Base-Base interactions energy: -384.221 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.798 local terms energy: -148.539689 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.940 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -517.551213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970059 (E_RNA) where: Base-Base interactions energy: -377.142 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.172 local terms energy: -140.655935 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -44.959 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: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -486.546383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565369 (E_RNA) where: Base-Base interactions energy: -345.521 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.208 local terms energy: -143.760093 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 1.019 (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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -507.336870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.439454 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.081 local terms energy: -131.900311 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -42.812 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -561.805799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.952028 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.010 local terms energy: -155.622950 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -557.961347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.365572 (E_RNA) where: Base-Base interactions energy: -400.908 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.281 local terms energy: -157.928909 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -559.537569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643112 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.005 local terms energy: -164.074292 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -541.940590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143244 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.063 local terms energy: -153.781890 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -47.937 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -530.298600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.298600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.596033 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.114 local terms energy: -145.426718 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -537.023268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.023268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.264999 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.002 local terms energy: -158.777979 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -515.152801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.152801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.268624 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.002 local terms energy: -133.883439 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -42.452 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -514.434018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303581 (E_RNA) where: Base-Base interactions energy: -365.222 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.179 local terms energy: -150.902550 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -509.994126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106234 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -139.257 Base-Backbone interact. energy: -0.001 local terms energy: -139.947092 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -499.244676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.244676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.562430 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.228 local terms energy: -134.761342 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -44.556 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: 358 Temperature: 0.900000 Total energy: -574.516283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664699 (E_RNA) where: Base-Base interactions energy: -409.835 where: short stacking energy: -160.316 Base-Backbone interact. energy: 0.797 local terms energy: -165.626440 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.612 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: 358 Temperature: 0.950000 Total energy: -564.215023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.474421 (E_RNA) where: Base-Base interactions energy: -403.552 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.158 local terms energy: -161.292957 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -551.142599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442181 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.028 local terms energy: -158.979421 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.189 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -530.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.921794 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.367 local terms energy: -139.873767 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -45.646 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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -533.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.672666 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -145.341 Base-Backbone interact. energy: -0.124 local terms energy: -148.820086 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -530.805478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.805478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.119538 (E_RNA) where: Base-Base interactions energy: -389.378 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.606 local terms energy: -141.135609 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -522.944664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.944664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650112 (E_RNA) where: Base-Base interactions energy: -385.635 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.002 local terms energy: -138.013817 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -516.711573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.785226 (E_RNA) where: Base-Base interactions energy: -371.607 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.195 local terms energy: -147.564945 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.074 (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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -505.103875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.103875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477182 (E_RNA) where: Base-Base interactions energy: -374.356 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.657 local terms energy: -130.464048 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -43.196 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: 358 Temperature: 1.350000 Total energy: -488.740354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.096635 (E_RNA) where: Base-Base interactions energy: -355.437 where: short stacking energy: -131.206 Base-Backbone interact. energy: -0.002 local terms energy: -133.692114 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -568.783964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.783964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025254 (E_RNA) where: Base-Base interactions energy: -413.094 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.007 local terms energy: -155.923905 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -569.377792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557025 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.002 local terms energy: -167.037984 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.949 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -555.779746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.779746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.267247 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.014 local terms energy: -154.677319 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -548.903206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.903206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024166 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.450 local terms energy: -153.875055 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -46.109 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -547.823856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950221 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.075 local terms energy: -153.898748 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -520.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.656116 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.103 local terms energy: -147.601311 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -43.203 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -520.853522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577697 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.236 local terms energy: -142.279929 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -44.660 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -509.689999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085913 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -141.464 Base-Backbone interact. energy: -0.159 local terms energy: -138.213589 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.829 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: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -511.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.197021 (E_RNA) where: Base-Base interactions energy: -364.386 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.027 local terms energy: -146.784019 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -44.337 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -483.976491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.976491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.258674 (E_RNA) where: Base-Base interactions energy: -359.505 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.126 local terms energy: -125.100828 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -40.650 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -573.830877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.830877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.058685 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.001 local terms energy: -159.501994 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -565.439752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.439752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730214 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.447 local terms energy: -168.659907 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -553.479997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673874 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.112 local terms energy: -158.864172 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -44.078 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: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -549.656648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.656648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031923 (E_RNA) where: Base-Base interactions energy: -394.300 where: short stacking energy: -156.832 Base-Backbone interact. energy: -0.001 local terms energy: -155.730407 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.725 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -533.015932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.015932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.492598 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.020 local terms energy: -158.748966 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -528.443156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057688 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -152.998 Base-Backbone interact. energy: 0.902 local terms energy: -138.065033 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -533.669837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.383081 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.010 local terms energy: -151.253597 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.096 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -512.432589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.566888 (E_RNA) where: Base-Base interactions energy: -364.596 where: short stacking energy: -140.333 Base-Backbone interact. energy: -0.021 local terms energy: -147.950243 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -508.531087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.809803 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.099 local terms energy: -144.371799 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -488.542655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.542655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.812976 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -146.404 Base-Backbone interact. energy: -0.089 local terms energy: -122.953234 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -567.596602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.596602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917529 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.047 local terms energy: -168.066012 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -557.118576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667211 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.593 local terms energy: -154.799265 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -556.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298560 (E_RNA) where: Base-Base interactions energy: -392.868 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.138 local terms energy: -163.292460 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -540.327462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435194 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.028 local terms energy: -139.676719 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.092 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -540.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.954675 (E_RNA) where: Base-Base interactions energy: -383.802 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.034 local terms energy: -157.118708 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230094 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.143 local terms energy: -148.873715 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -49.770 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -512.832318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.249602 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.125 local terms energy: -138.261104 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.374 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -511.100649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.100649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314902 (E_RNA) where: Base-Base interactions energy: -364.747 where: short stacking energy: -141.451 Base-Backbone interact. energy: -0.003 local terms energy: -146.565160 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -44.279 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: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.402188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.402188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.029703 (E_RNA) where: Base-Base interactions energy: -352.068 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.012 local terms energy: -138.949256 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.118 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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -493.922841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.922841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335402 (E_RNA) where: Base-Base interactions energy: -369.031 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.234 local terms energy: -125.538477 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -42.254 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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -568.037886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171877 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.000 local terms energy: -164.971169 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -564.730879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.730879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.904276 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.507 local terms energy: -158.823701 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -553.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109561 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.002 local terms energy: -158.535775 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.111 (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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -544.338301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.389349 (E_RNA) where: Base-Base interactions energy: -396.654 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.258 local terms energy: -147.476689 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -543.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.720689 (E_RNA) where: Base-Base interactions energy: -381.703 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.032 local terms energy: -161.986618 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -46.501 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: 362 Temperature: 1.150000 Total energy: -530.687008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397247 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -149.407 Base-Backbone interact. energy: -0.034 local terms energy: -152.248319 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -530.567413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.567413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.645241 (E_RNA) where: Base-Base interactions energy: -389.274 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.076 local terms energy: -141.691489 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -500.970338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.277690 (E_RNA) where: Base-Base interactions energy: -365.190 where: short stacking energy: -140.271 Base-Backbone interact. energy: -0.083 local terms energy: -136.004223 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -509.499401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.499401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.751142 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.153 local terms energy: -134.614404 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -497.358750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.805792 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.206 local terms energy: -131.576598 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -569.887714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.887714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174372 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.000 local terms energy: -165.604440 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -48.646 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: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -552.212363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.310323 (E_RNA) where: Base-Base interactions energy: -394.261 where: short stacking energy: -150.689 Base-Backbone interact. energy: 0.725 local terms energy: -158.774902 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -553.692011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810816 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.314 local terms energy: -158.283937 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.382 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: 363 Temperature: 1.050000 Total energy: -550.123373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.123373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.252296 (E_RNA) where: Base-Base interactions energy: -391.456 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.001 local terms energy: -158.795321 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.296 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -525.133500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.587655 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.057 local terms energy: -138.531222 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -528.946339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.946339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.079176 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.180 local terms energy: -152.598994 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -45.944 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: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -529.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.414634 (E_RNA) where: Base-Base interactions energy: -380.198 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.002 local terms energy: -149.214819 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.380 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -507.452831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.452831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.115465 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.057 local terms energy: -140.711932 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -498.223528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.223528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.058189 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.143 local terms energy: -140.121522 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -484.980725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.980725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.585650 (E_RNA) where: Base-Base interactions energy: -367.790 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.032 local terms energy: -119.720454 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -564.539269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791991 (E_RNA) where: Base-Base interactions energy: -404.413 where: short stacking energy: -159.507 Base-Backbone interact. energy: 1.027 local terms energy: -161.929984 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -559.221792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538645 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.316 local terms energy: -157.701868 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -46.909 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: 364 Temperature: 1.000000 Total energy: -562.061406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.061406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438657 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.588 local terms energy: -157.095732 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -550.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.456199 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.000 local terms energy: -150.194200 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -545.225221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.280005 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.003 local terms energy: -154.022603 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.462 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -522.720155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.720155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102260 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.039 local terms energy: -133.918870 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -41.757 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -523.750720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.750720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.882458 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -148.890 Base-Backbone interact. energy: -0.343 local terms energy: -143.704182 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -513.700623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762080 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.100 local terms energy: -128.638111 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -42.774 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: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -505.329087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.121172 (E_RNA) where: Base-Base interactions energy: -375.514 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.147 local terms energy: -131.853883 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -497.858298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.858298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311435 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.048 local terms energy: -126.329242 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -42.862 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -566.296258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.296258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.480040 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.014 local terms energy: -162.623208 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -47.427 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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -560.410407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.410407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719278 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.005 local terms energy: -157.991660 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -46.937 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: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -555.730093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841707 (E_RNA) where: Base-Base interactions energy: -403.051 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.000 local terms energy: -152.790116 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -558.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.728400 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.162 local terms energy: -169.147183 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -528.662492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133027 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.002 local terms energy: -144.841349 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -46.916 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -534.274276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500369 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.065 local terms energy: -145.976978 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -519.688409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.688409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.904578 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.054 local terms energy: -146.285582 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -507.984929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.984929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.326552 (E_RNA) where: Base-Base interactions energy: -368.767 where: short stacking energy: -143.508 Base-Backbone interact. energy: -0.597 local terms energy: -138.962203 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -45.005 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: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -484.342246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.342246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.752089 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.441 local terms energy: -116.375913 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -505.075889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.075889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.366218 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.297 local terms energy: -146.416039 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -44.492 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -569.195874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.195874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.286957 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.001 local terms energy: -171.439082 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.256 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: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -552.688549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.688549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854269 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.130 local terms energy: -159.150752 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -555.726286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235907 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.001 local terms energy: -159.162986 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.487 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: 366 Temperature: 1.050000 Total energy: -547.463384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.463384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611990 (E_RNA) where: Base-Base interactions energy: -395.051 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.560076 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -532.311229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.311229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485258 (E_RNA) where: Base-Base interactions energy: -386.629 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.000 local terms energy: -146.496970 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -530.126503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328601 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.866 local terms energy: -140.255264 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -531.341978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345180 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.552 local terms energy: -146.424857 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -42.582 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -514.207509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.576395 (E_RNA) where: Base-Base interactions energy: -375.704 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.158 local terms energy: -138.714767 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -44.704 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: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -506.128109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.661605 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.666 local terms energy: -137.193932 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -479.721042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.721042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.215764 (E_RNA) where: Base-Base interactions energy: -359.028 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.263 local terms energy: -120.924585 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -44.597 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: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -570.314959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422055 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.049 local terms energy: -163.756419 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.016 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -561.012743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.012743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.431774 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.002 local terms energy: -161.838303 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -548.570365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.570365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643022 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -153.216 Base-Backbone interact. energy: 0.203 local terms energy: -156.158900 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -551.187832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.187832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.506475 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -146.124903 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -541.224808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.224808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544565 (E_RNA) where: Base-Base interactions energy: -387.407 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.012 local terms energy: -154.325422 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -536.890031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389701 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.001608 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -518.849595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.268613 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -142.545 Base-Backbone interact. energy: 0.176 local terms energy: -143.715606 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -44.725 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -512.130761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.262003 (E_RNA) where: Base-Base interactions energy: -371.292 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.043 local terms energy: -140.927083 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.430 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -516.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.095598 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.019 local terms energy: -147.751940 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.878 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -473.281428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.281428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.304098 (E_RNA) where: Base-Base interactions energy: -358.055 where: short stacking energy: -138.222 Base-Backbone interact. energy: 1.862 local terms energy: -119.171729 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -563.287289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821912 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -153.875 Base-Backbone interact. energy: -0.199 local terms energy: -160.869545 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -570.434098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675275 (E_RNA) where: Base-Base interactions energy: -404.479 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.289 local terms energy: -165.907202 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -554.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000811 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.002 local terms energy: -155.615758 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -536.045167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259016 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.006 local terms energy: -146.877256 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -543.081674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.081674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703035 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.000 local terms energy: -152.467094 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -533.186287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.186287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212984 (E_RNA) where: Base-Base interactions energy: -387.835 where: short stacking energy: -150.460 Base-Backbone interact. energy: -0.005 local terms energy: -145.372396 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -514.538389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.538389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.227946 (E_RNA) where: Base-Base interactions energy: -372.747 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.307 local terms energy: -142.173623 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -527.882376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.882376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.197716 (E_RNA) where: Base-Base interactions energy: -370.219 where: short stacking energy: -143.611 Base-Backbone interact. energy: 0.102 local terms energy: -158.080899 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -41.564 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -504.969673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.969673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.882529 (E_RNA) where: Base-Base interactions energy: -366.563 where: short stacking energy: -140.227 Base-Backbone interact. energy: 0.852 local terms energy: -140.172237 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -45.639 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: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -473.823056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.273647 (E_RNA) where: Base-Base interactions energy: -344.319 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.174 local terms energy: -129.780340 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -563.516523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.516523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637195 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.004 local terms energy: -163.122608 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -558.429679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686388 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.025 local terms energy: -159.153582 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -561.029018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.244153 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.789 local terms energy: -166.914005 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -557.854899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.382792 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.124 local terms energy: -159.110493 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.945 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -531.095968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.095968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169430 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.325 local terms energy: -139.760758 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -47.049 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -519.746382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241511 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.008 local terms energy: -142.616284 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -45.628 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -523.076533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.076533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284248 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.094 local terms energy: -144.974624 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.543 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -515.566675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.566675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.698630 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.961 local terms energy: -135.933201 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -44.214 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -529.032925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.032925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.676325 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -136.740 Base-Backbone interact. energy: -0.152 local terms energy: -153.875749 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -503.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.780532 (E_RNA) where: Base-Base interactions energy: -363.346 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.003 local terms energy: -141.749093 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -557.979413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.979413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169710 (E_RNA) where: Base-Base interactions energy: -399.141 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.013 local terms energy: -159.061149 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -555.629237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.629237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678134 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.000 local terms energy: -154.508900 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -553.330475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463306 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -157.576920 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -48.507 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: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -563.797008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.002167 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -154.830 Base-Backbone interact. energy: -0.004 local terms energy: -171.170092 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -536.998085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.290010 (E_RNA) where: Base-Base interactions energy: -392.309 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.055 local terms energy: -144.926020 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -45.460 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: 370 Temperature: 1.150000 Total energy: -533.903612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.183093 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.590 local terms energy: -148.546506 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -522.680606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.680606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.884374 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.002 local terms energy: -140.910895 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -524.564244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618902 (E_RNA) where: Base-Base interactions energy: -384.536 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.243 local terms energy: -139.839806 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -46.510 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -508.593030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.353953 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.025 local terms energy: -147.455277 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -503.371767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.946540 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.078 local terms energy: -132.572668 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -575.629060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.629060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024777 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.800271 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -564.861165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.861165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884331 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.002 local terms energy: -162.826281 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -563.093066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.265058 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.386 local terms energy: -158.543400 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -552.141993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346466 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.011 local terms energy: -159.220238 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -530.290129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669681 (E_RNA) where: Base-Base interactions energy: -389.645 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.002 local terms energy: -142.755941 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -536.972033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.248737 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.782 local terms energy: -154.058984 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -522.756835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.092632 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.002 local terms energy: -139.701934 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -46.524 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -500.602235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.602235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486921 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.087 local terms energy: -132.666716 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -523.368196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891686 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.006 local terms energy: -146.594544 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -44.568 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -503.762385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.762385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.918854 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -138.367 Base-Backbone interact. energy: 0.636 local terms energy: -140.797648 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -42.259 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: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -567.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.262054 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.002 local terms energy: -162.815219 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -50.994 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: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -565.780802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956184 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.000 local terms energy: -160.412955 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -558.738391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.965569 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.002 local terms energy: -161.078882 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.227 (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: 372 Temperature: 1.050000 Total energy: -551.881782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214287 (E_RNA) where: Base-Base interactions energy: -391.389 where: short stacking energy: -153.030 Base-Backbone interact. energy: -0.045 local terms energy: -160.780897 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -543.057441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.057441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421740 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.578 local terms energy: -146.569985 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -517.769733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.769733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157344 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.527 local terms energy: -143.235782 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -538.963063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114574 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.083 local terms energy: -148.807712 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -47.021 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -506.783226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.783226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.084023 (E_RNA) where: Base-Base interactions energy: -370.266 where: short stacking energy: -142.415 Base-Backbone interact. energy: -0.001 local terms energy: -138.428668 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -516.091921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387665 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.059 local terms energy: -132.664854 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -47.430 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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -500.919652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.919652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589123 (E_RNA) where: Base-Base interactions energy: -377.978 where: short stacking energy: -147.008 Base-Backbone interact. energy: -0.045 local terms energy: -123.566662 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -44.318 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -567.709848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.709848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711948 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -154.202 Base-Backbone interact. energy: -0.002 local terms energy: -163.476175 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -567.622103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763872 (E_RNA) where: Base-Base interactions energy: -398.388 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.089 local terms energy: -169.286597 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.295 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -550.578375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102218 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.530 local terms energy: -158.015549 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -560.956445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.271803 (E_RNA) where: Base-Base interactions energy: -412.953 where: short stacking energy: -158.686 Base-Backbone interact. energy: 0.474 local terms energy: -148.793478 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.281282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464428 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.254 local terms energy: -147.155998 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -45.018 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -518.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.046707 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -146.554 Base-Backbone interact. energy: 1.352 local terms energy: -145.008309 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -514.606792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.126879 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.003 local terms energy: -134.359241 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -527.192060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.718924 (E_RNA) where: Base-Base interactions energy: -382.868 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.002 local terms energy: -144.848501 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -47.666 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: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -513.658969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.158587 (E_RNA) where: Base-Base interactions energy: -370.706 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.008 local terms energy: -143.445318 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -44.714 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -496.239197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.239197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174312 (E_RNA) where: Base-Base interactions energy: -362.187 where: short stacking energy: -138.467 Base-Backbone interact. energy: -0.016 local terms energy: -134.971353 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -573.434190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.434190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.479057 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.001 local terms energy: -173.432641 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -49.942 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -559.044068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223501 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.124 local terms energy: -159.212283 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.862 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -554.515506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651899 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.004 local terms energy: -158.986581 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.376 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: 374 Temperature: 1.050000 Total energy: -541.063697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.063697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.180602 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.126 local terms energy: -149.830216 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -43.969 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -530.033110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.033110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.259323 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.302 local terms energy: -153.345849 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -537.531441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678531 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.004 local terms energy: -155.133070 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -516.602193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297806 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.245 local terms energy: -137.422790 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -517.393891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385962 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.787 local terms energy: -141.869984 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -497.519189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.988183 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -140.074 Base-Backbone interact. energy: -0.415 local terms energy: -136.015977 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -507.569601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829451 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.042 local terms energy: -150.990576 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -569.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.979264 (E_RNA) where: Base-Base interactions energy: -404.939 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.227 local terms energy: -164.812698 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -563.671078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.838332 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.437704 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -554.334777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.334777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.515595 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.001 local terms energy: -151.778319 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -543.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713459 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.042 local terms energy: -155.649827 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -45.428 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: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -537.119711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271518 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.008 local terms energy: -140.897914 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -47.791 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -517.994117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.215189 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.003 local terms energy: -137.591223 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -523.488325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897750 (E_RNA) where: Base-Base interactions energy: -384.441 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.386 local terms energy: -139.070159 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -497.876422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.876422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212415 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.303 local terms energy: -129.238000 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -39.828 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -507.645415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.533929 (E_RNA) where: Base-Base interactions energy: -371.522 where: short stacking energy: -141.180 Base-Backbone interact. energy: -0.004 local terms energy: -137.007652 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -483.061180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.061180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.436629 (E_RNA) where: Base-Base interactions energy: -359.482 where: short stacking energy: -140.027 Base-Backbone interact. energy: 0.895 local terms energy: -124.849543 where: bonds (distance) C4'-P energy: -9.692 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -42.782 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -571.065817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.829819 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.155 local terms energy: -165.280449 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -573.346699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.249562 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.042 local terms energy: -173.235788 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -36.907 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -52.577 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -542.563380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.563380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.970967 (E_RNA) where: Base-Base interactions energy: -395.735 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.432 local terms energy: -147.025456 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -544.320311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.320311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320311 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.003 local terms energy: -149.479535 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -46.838 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -523.590772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.590772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785651 (E_RNA) where: Base-Base interactions energy: -383.086 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.014 local terms energy: -141.027845 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -529.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923261 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.232 local terms energy: -144.146949 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -45.948 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: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -511.635180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.635180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.448812 (E_RNA) where: Base-Base interactions energy: -374.036 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.326 local terms energy: -138.087050 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -48.526 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -514.004297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.504595 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -143.492 Base-Backbone interact. energy: -0.002 local terms energy: -134.081207 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -46.416 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: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -514.988508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676670 (E_RNA) where: Base-Base interactions energy: -368.250 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.056 local terms energy: -147.370711 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.490 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -513.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.930082 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.630 local terms energy: -138.771845 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -568.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.590918 (E_RNA) where: Base-Base interactions energy: -406.865 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.004 local terms energy: -161.721518 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -52.587 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -557.920681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.920681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.113884 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.004 local terms energy: -157.265875 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -543.533686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.207085 (E_RNA) where: Base-Base interactions energy: -399.126 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.521 local terms energy: -146.309387 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -550.203991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821286 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -149.617 Base-Backbone interact. energy: -1.223 local terms energy: -160.762689 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -537.501412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.570540 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.242 local terms energy: -144.293409 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -527.470389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586859 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.427 local terms energy: -151.755665 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -515.526083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.526083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.299245 (E_RNA) where: Base-Base interactions energy: -376.568 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.406 local terms energy: -139.325443 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -45.119 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: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -509.612606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.612606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.140459 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.002 local terms energy: -134.478536 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -513.205195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.556511 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.012 local terms energy: -136.723058 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -44.850 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -492.774123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.774123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.127049 (E_RNA) where: Base-Base interactions energy: -359.466 where: short stacking energy: -143.281 Base-Backbone interact. energy: -0.008 local terms energy: -133.653033 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.658 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -567.774028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.774028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112670 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.593 local terms energy: -163.256985 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -559.643005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.643005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.745317 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.003 local terms energy: -161.537463 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -538.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.935954 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.491 local terms energy: -154.187283 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -544.129277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434941 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.055 local terms energy: -160.862331 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -539.938282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.538595 (E_RNA) where: Base-Base interactions energy: -393.599 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.004 local terms energy: -146.935932 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -509.318102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.573712 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.197 local terms energy: -141.487176 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -529.228379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.499522 (E_RNA) where: Base-Base interactions energy: -383.158 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.071 local terms energy: -149.456154 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -517.692776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.159847 (E_RNA) where: Base-Base interactions energy: -367.048 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.042 local terms energy: -151.070094 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -45.555 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -503.244038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382321 (E_RNA) where: Base-Base interactions energy: -366.630 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.198 local terms energy: -136.554460 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.754 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -496.893557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.893557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227730 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -134.844 Base-Backbone interact. energy: -0.010 local terms energy: -127.592641 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -44.030 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -573.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.591591 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.171 local terms energy: -160.243951 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -571.438080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.438080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.519069 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.057 local terms energy: -169.060811 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.355 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: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -559.728020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.728020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.840415 (E_RNA) where: Base-Base interactions energy: -401.079 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.123 local terms energy: -159.089940 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -546.552441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.552441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728944 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.213 local terms energy: -153.474817 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -548.809565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425520 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.007 local terms energy: -166.213594 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.772 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -534.660389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975415 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.041 local terms energy: -139.256479 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -46.812 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -516.214458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.368376 (E_RNA) where: Base-Base interactions energy: -373.966 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.239 local terms energy: -142.968801 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -499.450235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.450235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.698491 (E_RNA) where: Base-Base interactions energy: -358.491 where: short stacking energy: -140.750 Base-Backbone interact. energy: 0.500 local terms energy: -141.707222 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -509.805700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.390077 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.001 local terms energy: -136.399452 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -43.490 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -493.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.392991 (E_RNA) where: Base-Base interactions energy: -360.574 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.772 local terms energy: -133.046230 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -46.074 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -581.029143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305181 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.524 local terms energy: -175.716181 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -563.247773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327969 (E_RNA) where: Base-Base interactions energy: -394.986 where: short stacking energy: -149.435 Base-Backbone interact. energy: -0.002 local terms energy: -168.340095 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -551.683977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.683977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.025738 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.054 local terms energy: -153.503581 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -539.773732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.773732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260159 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.117 local terms energy: -146.913808 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -43.652 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: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -538.758086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.758086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.939722 (E_RNA) where: Base-Base interactions energy: -393.039 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.077 local terms energy: -145.939642 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -534.717429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.136708 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.127 local terms energy: -140.614448 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -525.411673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.411673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901334 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.005 local terms energy: -143.556703 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -504.073191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.073191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.095260 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.424 local terms energy: -142.919736 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -47.348 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -507.847803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.847803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481329 (E_RNA) where: Base-Base interactions energy: -376.712 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.005 local terms energy: -131.763971 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -490.112502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.349968 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.568 local terms energy: -136.550016 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.748 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: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -575.778902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.778902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973029 (E_RNA) where: Base-Base interactions energy: -412.024 where: short stacking energy: -166.347 Base-Backbone interact. energy: -0.315 local terms energy: -163.633666 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -564.141269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661213 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.027 local terms energy: -163.563572 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -552.101466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.101466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235541 (E_RNA) where: Base-Base interactions energy: -398.837 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.004 local terms energy: -153.395253 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.928 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: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -548.243014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.763328 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.065 local terms energy: -159.491077 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -523.753031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.110892 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.327 local terms energy: -145.184793 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -533.403519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.782920 (E_RNA) where: Base-Base interactions energy: -381.444 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.020 local terms energy: -152.318624 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -514.714065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.714065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.221270 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.005 local terms energy: -139.877839 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -507.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416582 (E_RNA) where: Base-Base interactions energy: -367.896 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.005 local terms energy: -140.515395 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -43.347 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -512.136040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552548 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -152.189 Base-Backbone interact. energy: 1.832 local terms energy: -137.293433 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -491.276291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.276291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151641 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -137.293 Base-Backbone interact. energy: -0.257 local terms energy: -131.988446 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -575.104104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.104104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479425 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.238 local terms energy: -165.318484 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.533 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -557.985080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.985080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215450 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -155.711 Base-Backbone interact. energy: -0.001 local terms energy: -155.386958 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -47.218 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -550.630288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.699559 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.416 local terms energy: -158.114342 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -538.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399135 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.001 local terms energy: -150.238016 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -541.931114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.931114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.543774 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -153.608 Base-Backbone interact. energy: -0.001 local terms energy: -154.860786 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.553 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -523.438737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.438737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.871722 (E_RNA) where: Base-Base interactions energy: -376.954 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.497 local terms energy: -146.420784 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -48.100 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -524.404788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.404788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.790105 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.412 local terms energy: -144.423069 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -43.931 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -501.185193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.185193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.762822 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -136.295 Base-Backbone interact. energy: 0.193 local terms energy: -132.408922 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -498.916201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.916201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.230313 (E_RNA) where: Base-Base interactions energy: -370.859 where: short stacking energy: -143.399 Base-Backbone interact. energy: 0.094 local terms energy: -128.464340 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -43.381 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: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -504.338863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.338863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.980974 (E_RNA) where: Base-Base interactions energy: -363.301 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.103 local terms energy: -141.577598 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -568.233234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516677 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.045 local terms energy: -163.559089 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -565.818767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057984 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.004 local terms energy: -158.481154 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -549.971471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085046 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.001 local terms energy: -154.830165 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.114 (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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -537.846712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.846712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.337464 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.003 local terms energy: -152.575219 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -544.273686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766856 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.004 local terms energy: -145.900299 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -45.831 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -537.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.024136 (E_RNA) where: Base-Base interactions energy: -384.548 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.013 local terms energy: -153.463416 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -522.459114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951479 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.298 local terms energy: -145.768412 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -42.052 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -505.283571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.283571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593542 (E_RNA) where: Base-Base interactions energy: -366.550 where: short stacking energy: -135.472 Base-Backbone interact. energy: 0.017 local terms energy: -139.060299 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -490.730372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.730372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.073472 (E_RNA) where: Base-Base interactions energy: -360.733 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.944 local terms energy: -129.396252 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -498.114501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097105 (E_RNA) where: Base-Base interactions energy: -356.574 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.003 local terms energy: -142.520788 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -571.853919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086099 (E_RNA) where: Base-Base interactions energy: -410.284 where: short stacking energy: -160.590 Base-Backbone interact. energy: 1.512 local terms energy: -163.313555 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -52.993 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -565.991105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525637 (E_RNA) where: Base-Base interactions energy: -399.341 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.088 local terms energy: -167.096690 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -549.083791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.337678 (E_RNA) where: Base-Base interactions energy: -392.557 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.007 local terms energy: -156.773409 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -550.801511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.991590 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.012 local terms energy: -153.969459 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -539.673930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.673930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767549 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.077 local terms energy: -151.814040 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -531.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528205 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.178 local terms energy: -133.965689 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -529.994144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.994144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302579 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.002 local terms energy: -145.473632 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -48.358 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -510.599562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.921691 (E_RNA) where: Base-Base interactions energy: -370.917 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.011 local terms energy: -140.110188 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -495.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.325515 (E_RNA) where: Base-Base interactions energy: -357.770 where: short stacking energy: -138.643 Base-Backbone interact. energy: 1.419 local terms energy: -139.975180 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -485.375096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.375096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.986828 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.041 local terms energy: -120.078348 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -41.720 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -576.943469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022267 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.054 local terms energy: -166.465938 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -557.241911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415232 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.644 local terms energy: -152.877783 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -554.648632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.648632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152325 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.216 local terms energy: -153.961560 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -46.300 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -562.352777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.352777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.533159 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.491 local terms energy: -157.045588 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -539.560970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628173 (E_RNA) where: Base-Base interactions energy: -393.550 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.176 local terms energy: -145.903080 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -521.676957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.676957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019977 (E_RNA) where: Base-Base interactions energy: -384.683 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.003 local terms energy: -137.333164 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -44.040 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -522.177033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.177033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.260588 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.010 local terms energy: -146.132187 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.807 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: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -505.029983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.029983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.136148 (E_RNA) where: Base-Base interactions energy: -365.613 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.213 local terms energy: -139.310652 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -40.463 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -503.179810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.567234 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.006 local terms energy: -134.705140 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -492.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.953485 (E_RNA) where: Base-Base interactions energy: -359.884 where: short stacking energy: -140.541 Base-Backbone interact. energy: -0.152 local terms energy: -132.916589 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -40.826 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -571.618387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866220 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.127 local terms energy: -164.688952 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -559.435755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808467 (E_RNA) where: Base-Base interactions energy: -406.623 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.166 local terms energy: -153.525766 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -549.458115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.458115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.909616 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.010 local terms energy: -146.023487 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -548.115727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421460 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -152.379 Base-Backbone interact. energy: 0.950 local terms energy: -159.038326 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -548.754110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196593 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.002 local terms energy: -149.145835 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -48.547 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: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -526.096540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.096540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.422028 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -141.518 Base-Backbone interact. energy: 0.884 local terms energy: -149.776210 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -508.232560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.572424 (E_RNA) where: Base-Base interactions energy: -377.179 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.006 local terms energy: -131.868980 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -492.609565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.609565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.490652 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -135.969 Base-Backbone interact. energy: -0.042 local terms energy: -141.978855 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -492.318688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.318688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980111 (E_RNA) where: Base-Base interactions energy: -358.371 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.243 local terms energy: -134.366342 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -493.453121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.453121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.255263 (E_RNA) where: Base-Base interactions energy: -351.935 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.148 local terms energy: -142.172393 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -565.555222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143850 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.010 local terms energy: -159.131140 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -49.905 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: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -557.246085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.246085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.312423 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.012 local terms energy: -154.293131 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -554.529848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.591128 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.002 local terms energy: -156.987430 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -549.024439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.024439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.383226 (E_RNA) where: Base-Base interactions energy: -399.985 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.616 local terms energy: -148.781968 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.199 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -546.162360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568554 (E_RNA) where: Base-Base interactions energy: -390.106 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.000 local terms energy: -156.462233 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -523.795651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.795651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.924147 (E_RNA) where: Base-Base interactions energy: -384.230 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.081 local terms energy: -139.612553 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -45.183 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: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -515.632001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.632001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.021815 (E_RNA) where: Base-Base interactions energy: -372.162 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.001 local terms energy: -143.858797 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -521.780897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.780897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312394 (E_RNA) where: Base-Base interactions energy: -377.839 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.041 local terms energy: -144.433041 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -45.844 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: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -501.299365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.299365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079628 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.214 local terms energy: -138.070205 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -43.821 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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -502.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061501 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.425 local terms energy: -146.474383 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -567.329724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.329724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515744 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.013 local terms energy: -173.935031 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.117 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -561.167332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179984 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.223 local terms energy: -151.306981 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -51.924 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: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -550.169062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.169062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.434875 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.500 local terms energy: -162.051828 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -563.646893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.348829 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.000 local terms energy: -159.167256 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -49.540 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: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -540.205688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.205688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372631 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.005 local terms energy: -152.688394 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.648 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -547.121108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.121108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641499 (E_RNA) where: Base-Base interactions energy: -397.832 where: short stacking energy: -160.449 Base-Backbone interact. energy: -0.304 local terms energy: -149.505872 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -509.197593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.197593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493910 (E_RNA) where: Base-Base interactions energy: -372.521 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.212 local terms energy: -136.760610 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -45.675 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: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -508.160469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.274818 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.189 local terms energy: -139.976259 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -40.367 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: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -505.441403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.441403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.888618 (E_RNA) where: Base-Base interactions energy: -363.769 where: short stacking energy: -141.473 Base-Backbone interact. energy: 0.288 local terms energy: -142.558436 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -485.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.036082 (E_RNA) where: Base-Base interactions energy: -345.325 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.288 local terms energy: -140.422727 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -559.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962616 (E_RNA) where: Base-Base interactions energy: -399.754 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.010 local terms energy: -160.197935 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.471 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: 389 Temperature: 0.950000 Total energy: -561.236499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.410464 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.048 local terms energy: -161.200139 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -554.394383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.683587 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.014 local terms energy: -152.372272 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -541.878557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.878557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.310279 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -154.596 Base-Backbone interact. energy: -0.596 local terms energy: -147.050973 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -50.798 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -530.205877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.205877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.558723 (E_RNA) where: Base-Base interactions energy: -394.808 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.071 local terms energy: -135.680116 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -535.822193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244983 (E_RNA) where: Base-Base interactions energy: -387.208 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.005 local terms energy: -149.032391 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -45.945 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: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -509.603442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.603442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.066773 (E_RNA) where: Base-Base interactions energy: -361.194 where: short stacking energy: -140.519 Base-Backbone interact. energy: -0.005 local terms energy: -148.867989 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -44.456 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: 389 Temperature: 1.250000 Total energy: -512.712730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.712730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.927809 (E_RNA) where: Base-Base interactions energy: -372.872 where: short stacking energy: -142.423 Base-Backbone interact. energy: -0.065 local terms energy: -140.251178 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -499.343311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.343311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847118 (E_RNA) where: Base-Base interactions energy: -367.927 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.002 local terms energy: -131.917947 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -42.160 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -489.167981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.577946 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.064 local terms energy: -129.389581 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -42.484 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: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -563.249019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535507 (E_RNA) where: Base-Base interactions energy: -400.293 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.159 local terms energy: -163.083408 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -558.815872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064574 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.041 local terms energy: -162.006385 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -46.605 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: 390 Temperature: 1.000000 Total energy: -555.280550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.280550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.392688 (E_RNA) where: Base-Base interactions energy: -400.392 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.004 local terms energy: -154.997534 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.990546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.990546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139605 (E_RNA) where: Base-Base interactions energy: -391.676 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.003 local terms energy: -160.874440 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -538.702148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859162 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -150.851 Base-Backbone interact. energy: -0.157 local terms energy: -154.947098 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.950 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -531.027855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.027855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.426011 (E_RNA) where: Base-Base interactions energy: -388.145 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.043 local terms energy: -143.391963 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -519.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.654466 (E_RNA) where: Base-Base interactions energy: -381.355 where: short stacking energy: -143.621 Base-Backbone interact. energy: -0.003 local terms energy: -139.042268 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -524.193332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544007 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.004 local terms energy: -140.395192 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -46.545 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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -502.539315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129703 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.138 local terms energy: -139.098510 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -501.855330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.855330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.011581 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.008 local terms energy: -120.102442 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -42.292 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: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -564.232133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.232133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437446 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.009 local terms energy: -164.620408 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -555.370963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526358 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.325 local terms energy: -156.406137 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -545.625704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.625704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956636 (E_RNA) where: Base-Base interactions energy: -389.811 where: short stacking energy: -149.521 Base-Backbone interact. energy: 0.045 local terms energy: -156.190730 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -548.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258281 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.593 local terms energy: -156.762811 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -543.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167750 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.042 local terms energy: -160.990923 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -45.961 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: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -530.222584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567048 (E_RNA) where: Base-Base interactions energy: -383.858 where: short stacking energy: -147.104 Base-Backbone interact. energy: -0.165 local terms energy: -146.544160 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.279 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -529.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240786 (E_RNA) where: Base-Base interactions energy: -379.181 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.002 local terms energy: -151.648956 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -508.610954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.610954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.485611 (E_RNA) where: Base-Base interactions energy: -365.697 where: short stacking energy: -139.731 Base-Backbone interact. energy: -0.020 local terms energy: -143.768544 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -43.453 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -511.099407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.099407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.982577 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.879 local terms energy: -147.354752 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -490.957238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.355161 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.008 local terms energy: -127.377510 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -552.720227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983778 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.194 local terms energy: -149.412702 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -556.004907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.341040 (E_RNA) where: Base-Base interactions energy: -397.122 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.289 local terms energy: -158.929701 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.349 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: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -546.256036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.256036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820913 (E_RNA) where: Base-Base interactions energy: -396.362 where: short stacking energy: -156.869 Base-Backbone interact. energy: 0.175 local terms energy: -150.756848 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -539.262788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373007 (E_RNA) where: Base-Base interactions energy: -380.143 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.003 local terms energy: -159.227817 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -49.404 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: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -536.019251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.019251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038711 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.040 local terms energy: -153.263085 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -533.970987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147221 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.297 local terms energy: -146.778585 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -524.568677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.568677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.637366 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -143.211 Base-Backbone interact. energy: -0.142 local terms energy: -146.007666 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -522.539047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692503 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.104 local terms energy: -135.101286 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -44.552 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -516.952791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343379 (E_RNA) where: Base-Base interactions energy: -390.494 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.071 local terms energy: -126.778191 where: bonds (distance) C4'-P energy: -11.550 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -48.540 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -484.211669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.211669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989326 (E_RNA) where: Base-Base interactions energy: -354.956 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.214 local terms energy: -129.818986 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -41.300 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: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -560.855338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495129 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.123 local terms energy: -161.634152 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -557.103954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.366209 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.606 local terms energy: -156.321688 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.619 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: 393 Temperature: 1.000000 Total energy: -549.320161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724295 (E_RNA) where: Base-Base interactions energy: -386.426 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.010 local terms energy: -163.290486 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -547.257273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475434 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.285 local terms energy: -160.397733 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -535.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033907 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.002 local terms energy: -137.103469 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.974 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -538.615320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656876 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.001 local terms energy: -149.359277 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -45.861 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: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -520.986635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.397526 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -139.977 Base-Backbone interact. energy: -0.204 local terms energy: -150.306605 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -506.109772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324850 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.648 local terms energy: -134.846986 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.522 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: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -503.558418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.558418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.949785 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.020 local terms energy: -131.543817 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -501.462497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005175 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.015 local terms energy: -139.911603 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -41.894 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: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -560.148477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.148477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.266683 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -162.145740 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -560.037106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.427928 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.083 local terms energy: -168.332070 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -550.838274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911471 (E_RNA) where: Base-Base interactions energy: -404.428 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.035 local terms energy: -146.448198 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -43.091 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -545.875715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186534 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.296 local terms energy: -152.675976 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -535.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.115076 (E_RNA) where: Base-Base interactions energy: -390.744 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.884 local terms energy: -144.487070 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.761 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -519.820520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101330 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -141.580 Base-Backbone interact. energy: -1.041 local terms energy: -138.253296 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -515.507585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955610 (E_RNA) where: Base-Base interactions energy: -381.732 where: short stacking energy: -143.938 Base-Backbone interact. energy: -0.286 local terms energy: -133.938363 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -513.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318560 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.043 local terms energy: -132.374392 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -47.702 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: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -504.669927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.669927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.706223 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.281 local terms energy: -132.934327 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -43.383 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -482.553274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.553274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827780 (E_RNA) where: Base-Base interactions energy: -359.322 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.089 local terms energy: -123.416563 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -45.716 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -566.582855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660149 (E_RNA) where: Base-Base interactions energy: -398.189 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.001 local terms energy: -168.470123 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -561.056630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.056630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228862 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.324 local terms energy: -154.124582 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -543.255458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297329 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.220 local terms energy: -145.572940 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -539.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.741349 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.025 local terms energy: -149.296714 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -533.370542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780565 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.003 local terms energy: -156.679838 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -45.585 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -528.615395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.985362 (E_RNA) where: Base-Base interactions energy: -382.852 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.012 local terms energy: -146.120813 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -512.921475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.229126 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.078 local terms energy: -132.751654 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -43.561 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -499.475347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.706972 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.027 local terms energy: -127.397473 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -45.592 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: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -501.411010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943207 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -141.239 Base-Backbone interact. energy: -0.068 local terms energy: -133.150474 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -493.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.944692 (E_RNA) where: Base-Base interactions energy: -362.248 where: short stacking energy: -135.047 Base-Backbone interact. energy: -0.738 local terms energy: -130.958580 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -562.736481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.820583 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.286 local terms energy: -153.393838 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.611 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -565.152600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.253395 (E_RNA) where: Base-Base interactions energy: -407.834 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.212 local terms energy: -157.208244 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -51.255 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: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -546.268491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414747 (E_RNA) where: Base-Base interactions energy: -396.556 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.075 local terms energy: -149.784549 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -534.091292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363785 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.019 local terms energy: -152.771259 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -47.578 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -544.927874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174989 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -151.626 Base-Backbone interact. energy: -0.001 local terms energy: -147.279827 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -45.987 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.543691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.543691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041427 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -146.261 Base-Backbone interact. energy: -0.013 local terms energy: -153.096474 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -517.958221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.081344 (E_RNA) where: Base-Base interactions energy: -372.981 where: short stacking energy: -141.564 Base-Backbone interact. energy: -0.071 local terms energy: -145.029780 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -43.753 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -508.997702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.997702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287397 (E_RNA) where: Base-Base interactions energy: -367.400 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.157 local terms energy: -141.730670 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -45.904 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -502.514362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.997195 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.640 local terms energy: -139.776278 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -516.208665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.208665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.613775 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.184 local terms energy: -144.803220 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -45.096 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -571.141298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.429379 (E_RNA) where: Base-Base interactions energy: -405.529 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.001 local terms energy: -165.899618 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -560.436971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559406 (E_RNA) where: Base-Base interactions energy: -408.388 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.002 local terms energy: -153.183753 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -557.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.385813 (E_RNA) where: Base-Base interactions energy: -397.862 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.177 local terms energy: -159.347321 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.518 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: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -552.245106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.245106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.590728 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.014 local terms energy: -164.014234 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -47.191 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -541.926309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.926309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.679353 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.003 local terms energy: -152.384981 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -534.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.417833 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.084 local terms energy: -153.727460 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -501.602973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.009480 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.005 local terms energy: -125.694684 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -514.231176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.231176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898039 (E_RNA) where: Base-Base interactions energy: -371.741 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.334 local terms energy: -143.308349 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -491.705848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.080298 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.105 local terms energy: -121.938002 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -43.233 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -509.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.093925 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -141.170 Base-Backbone interact. energy: -0.130 local terms energy: -135.508555 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -43.067 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -566.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.209906 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.002 local terms energy: -156.545595 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.498 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -555.311165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.311165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824552 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.013 local terms energy: -152.306642 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -550.802682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.802682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004134 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.060 local terms energy: -163.388965 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -543.728205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228202 (E_RNA) where: Base-Base interactions energy: -383.735 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.003 local terms energy: -160.490758 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -531.383392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696033 (E_RNA) where: Base-Base interactions energy: -376.464 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.048 local terms energy: -155.184150 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -535.896020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.946796 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.002 local terms energy: -148.939891 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.811 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.501065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.966339 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -144.235 Base-Backbone interact. energy: -0.241 local terms energy: -142.661726 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -507.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.304548 (E_RNA) where: Base-Base interactions energy: -367.352 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.894 local terms energy: -142.013481 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -490.445057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461963 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -142.514 Base-Backbone interact. energy: -0.036 local terms energy: -125.042935 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -499.145789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.929560 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.341 local terms energy: -126.095951 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -43.402 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -572.910344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.910344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998506 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.001 local terms energy: -165.258911 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -564.377323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.528939 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.240 local terms energy: -157.087256 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -555.673123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718666 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.576016 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -46.776 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: 399 Temperature: 1.050000 Total energy: -537.576972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.576972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923521 (E_RNA) where: Base-Base interactions energy: -384.711 where: short stacking energy: -154.843 Base-Backbone interact. energy: -0.003 local terms energy: -153.208811 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -43.656 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -540.471101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.471101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516884 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -148.135 Base-Backbone interact. energy: -0.003 local terms energy: -152.040419 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.244 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: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -534.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755875 (E_RNA) where: Base-Base interactions energy: -386.699 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.002 local terms energy: -148.054722 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -47.728 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: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -528.921515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.921515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026486 (E_RNA) where: Base-Base interactions energy: -379.966 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.047 local terms energy: -149.013811 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -515.599885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.599885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.938960 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -147.652 Base-Backbone interact. energy: -0.001 local terms energy: -143.454220 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -497.732888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.256795 (E_RNA) where: Base-Base interactions energy: -371.145 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.005 local terms energy: -127.106772 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -44.263 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: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -496.848075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.848075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538582 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.003 local terms energy: -134.414784 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -565.335574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.335574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.366798 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.005 local terms energy: -158.626238 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -568.313794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554369 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -159.593 Base-Backbone interact. energy: -0.043 local terms energy: -160.432938 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -542.783658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.783658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.203723 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.575 local terms energy: -156.369465 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -45.813 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -547.510893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565638 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.026 local terms energy: -152.600682 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -46.424 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -546.936585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.187524 (E_RNA) where: Base-Base interactions energy: -400.752 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.001 local terms energy: -146.435244 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -48.428 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -522.535261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915399 (E_RNA) where: Base-Base interactions energy: -370.500 where: short stacking energy: -141.359 Base-Backbone interact. energy: -0.015 local terms energy: -152.400139 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -515.794583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.794583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.433613 (E_RNA) where: Base-Base interactions energy: -371.917 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.003 local terms energy: -144.513413 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -42.868 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -521.345504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.530845 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.002 local terms energy: -133.175477 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -43.648 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -496.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.195513 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.052 local terms energy: -130.754378 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -45.483 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -489.764702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546343 (E_RNA) where: Base-Base interactions energy: -358.702 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.006 local terms energy: -131.838966 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -35.511 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -570.879263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.499190 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -167.327 Base-Backbone interact. energy: -0.003 local terms energy: -163.508388 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.544 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: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -562.319612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.319612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.789547 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -154.249 Base-Backbone interact. energy: 0.851 local terms energy: -166.314646 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.562 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: 401 Temperature: 1.000000 Total energy: -559.230622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.230622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.370899 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.001 local terms energy: -156.911956 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -551.061524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.427624 (E_RNA) where: Base-Base interactions energy: -395.682 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.004 local terms energy: -155.741953 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -544.950039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.470157 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.012 local terms energy: -158.156948 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -520.914102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031314 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -145.528 Base-Backbone interact. energy: 0.080 local terms energy: -138.411719 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -46.399 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -505.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374171 (E_RNA) where: Base-Base interactions energy: -367.547 where: short stacking energy: -142.152 Base-Backbone interact. energy: 1.078 local terms energy: -139.904315 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -525.411493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.411493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784746 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.017 local terms energy: -148.847154 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -502.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406375 (E_RNA) where: Base-Base interactions energy: -366.219 where: short stacking energy: -136.937 Base-Backbone interact. energy: 0.310 local terms energy: -136.497738 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -493.867453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.867453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.165765 (E_RNA) where: Base-Base interactions energy: -366.639 where: short stacking energy: -140.879 Base-Backbone interact. energy: -0.003 local terms energy: -127.524262 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -45.354 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -572.419228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.419228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706245 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.005 local terms energy: -167.634529 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -558.243459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.901999 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.003 local terms energy: -161.574914 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -549.257576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.257576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.428481 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.001 local terms energy: -162.815757 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.629 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: 402 Temperature: 1.050000 Total energy: -548.209721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.321817 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.035 local terms energy: -151.797787 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -45.127 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: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -542.822662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.822662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082780 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -153.982 Base-Backbone interact. energy: 1.318 local terms energy: -155.200203 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -529.949171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.284357 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -154.315 Base-Backbone interact. energy: 1.264 local terms energy: -149.231986 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -519.714881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981273 (E_RNA) where: Base-Base interactions energy: -377.034 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.001 local terms energy: -143.263346 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.266 (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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -512.781435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023293 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.645 local terms energy: -137.618382 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -505.563034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098079 (E_RNA) where: Base-Base interactions energy: -371.075 where: short stacking energy: -143.505 Base-Backbone interact. energy: 0.607 local terms energy: -135.630509 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -496.957194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.857462 (E_RNA) where: Base-Base interactions energy: -351.284 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.071 local terms energy: -146.502879 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -573.566839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.566839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641906 (E_RNA) where: Base-Base interactions energy: -410.739 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.901733 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.726 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: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -550.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363080 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -154.601 Base-Backbone interact. energy: -0.294 local terms energy: -157.601352 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -556.789678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.789678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101365 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.129 local terms energy: -162.880488 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -48.426 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -548.521500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695025 (E_RNA) where: Base-Base interactions energy: -397.322 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.372357 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129902 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.025 local terms energy: -152.483069 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -530.818322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.818322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238009 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.134 local terms energy: -149.536332 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -513.519779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.921218 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.050 local terms energy: -141.119067 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -44.641 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -536.616749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821930 (E_RNA) where: Base-Base interactions energy: -391.032 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.315 local terms energy: -145.475586 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -46.269 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -514.428545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732947 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.007 local terms energy: -136.440375 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.879836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.879836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.099149 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -138.415 Base-Backbone interact. energy: 0.107 local terms energy: -142.098851 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -46.938 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -559.092027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244912 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.169 local terms energy: -158.812228 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -565.376906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.511526 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -156.212 Base-Backbone interact. energy: -0.002 local terms energy: -165.410130 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -561.253602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.771211 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.577 local terms energy: -161.556053 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -550.198181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.198181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350457 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.091 local terms energy: -159.367579 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -46.671 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: 404 Temperature: 1.100000 Total energy: -537.503208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187790 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.011 local terms energy: -149.439474 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.187 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: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -534.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.328276 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -152.880 Base-Backbone interact. energy: 0.882 local terms energy: -140.868958 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -44.361 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -516.554573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.554573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.104939 (E_RNA) where: Base-Base interactions energy: -375.026 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.055 local terms energy: -142.024628 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -40.184 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: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.565997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.565997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.156018 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.210 local terms energy: -136.653487 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -503.117379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.117379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025538 (E_RNA) where: Base-Base interactions energy: -366.660 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.006 local terms energy: -137.359164 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -44.882 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -482.387000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.331557 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -135.531 Base-Backbone interact. energy: -0.021 local terms energy: -124.909612 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -566.750270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.820006 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -157.069 Base-Backbone interact. energy: 0.394 local terms energy: -171.423781 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -555.672047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903187 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.008 local terms energy: -160.254018 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.871 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: 405 Temperature: 1.000000 Total energy: -554.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328665 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.603 local terms energy: -155.989305 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -46.868 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: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -551.348280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.348280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.587885 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.003 local terms energy: -152.300571 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.003 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: 405 Temperature: 1.100000 Total energy: -550.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602003 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.002 local terms energy: -153.253309 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -526.516357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696831 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.296 local terms energy: -134.641205 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -44.917 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -513.172609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.479395 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.001 local terms energy: -143.592054 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -513.849295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.849295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.481911 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -145.874 Base-Backbone interact. energy: 1.125 local terms energy: -141.260115 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -44.627 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -501.141640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.301562 (E_RNA) where: Base-Base interactions energy: -370.171 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.363 local terms energy: -130.767496 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -42.238 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -505.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.659052 (E_RNA) where: Base-Base interactions energy: -362.939 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.005 local terms energy: -143.714439 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -44.169 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -568.870264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036097 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.003 local terms energy: -153.713617 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -555.866402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.866402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.359066 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.205 local terms energy: -166.525327 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -547.564045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599597 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.001 local terms energy: -151.121347 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -538.905650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052413 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.576 local terms energy: -152.086177 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -44.971 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: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -540.117227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382492 (E_RNA) where: Base-Base interactions energy: -381.743 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.010 local terms energy: -158.629787 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -538.836016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.836016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294364 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.031 local terms energy: -158.447918 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -510.333293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632760 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -147.618 Base-Backbone interact. energy: -0.142 local terms energy: -145.663587 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -512.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737722 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -142.386 Base-Backbone interact. energy: 0.295 local terms energy: -135.660463 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -42.510 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -494.830607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.830607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.167485 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.001 local terms energy: -125.872502 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -492.368082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760269 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.071 local terms energy: -125.697530 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -562.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217986 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.244 local terms energy: -155.019361 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -560.354613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.354613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583370 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -159.831525 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.718 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -558.357956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741346 (E_RNA) where: Base-Base interactions energy: -402.999 where: short stacking energy: -158.132 Base-Backbone interact. energy: -0.189 local terms energy: -155.553829 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -547.645347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815701 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.005 local terms energy: -150.992868 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -542.572876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.572876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.044203 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -153.201 Base-Backbone interact. energy: -0.018 local terms energy: -155.870330 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -45.618 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: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -535.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722823 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -148.503 Base-Backbone interact. energy: -0.490 local terms energy: -153.503703 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.730 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -536.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802273 (E_RNA) where: Base-Base interactions energy: -382.372 where: short stacking energy: -151.776 Base-Backbone interact. energy: -0.060 local terms energy: -155.019236 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -518.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158956 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -145.194 Base-Backbone interact. energy: 1.284 local terms energy: -145.985874 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -46.675 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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -519.418214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.640731 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.405 local terms energy: -143.082980 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -44.195 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -495.310893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.310893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.618624 (E_RNA) where: Base-Base interactions energy: -359.677 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.007 local terms energy: -135.933738 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -568.632838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806321 (E_RNA) where: Base-Base interactions energy: -405.639 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.412 local terms energy: -162.755267 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -555.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161935 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.046 local terms energy: -166.894092 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.064 (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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -553.218024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.319181 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.000 local terms energy: -156.074092 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -539.848787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.848787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.033325 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.845 local terms energy: -150.679638 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.020 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -542.231382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.355246 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.006 local terms energy: -148.602136 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -521.753706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.004717 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -147.564 Base-Backbone interact. energy: -0.007 local terms energy: -141.354680 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -46.224 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -526.677062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905157 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.050 local terms energy: -143.616897 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -515.548710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.548710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.733844 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.117 local terms energy: -137.347420 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -40.283 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -513.051617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.051617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.426563 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.001 local terms energy: -145.203297 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -482.934515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.934515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.293537 (E_RNA) where: Base-Base interactions energy: -352.512 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.184 local terms energy: -130.597721 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -37.174 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -557.862713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.070336 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -161.095 Base-Backbone interact. energy: -0.299 local terms energy: -158.717460 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.937 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -562.632984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.924558 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.001 local terms energy: -163.734796 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -550.100312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498611 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.018 local terms energy: -158.768087 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.675 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -560.677159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953898 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.003 local terms energy: -168.695534 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -539.637817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837884 (E_RNA) where: Base-Base interactions energy: -388.545 where: short stacking energy: -150.135 Base-Backbone interact. energy: -0.002 local terms energy: -151.291218 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.048 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: 409 Temperature: 1.150000 Total energy: -527.346491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815585 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -156.652 Base-Backbone interact. energy: 0.600 local terms energy: -144.736269 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -509.448171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.448171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049667 (E_RNA) where: Base-Base interactions energy: -367.451 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.005 local terms energy: -142.642806 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -40.871 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -518.371051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.371051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282600 (E_RNA) where: Base-Base interactions energy: -370.878 where: short stacking energy: -144.082 Base-Backbone interact. energy: -0.001 local terms energy: -148.403925 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -44.349 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -495.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.859803 (E_RNA) where: Base-Base interactions energy: -359.737 where: short stacking energy: -137.615 Base-Backbone interact. energy: -0.735 local terms energy: -135.388022 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -41.428 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: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -498.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.359221 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.105 local terms energy: -143.119579 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -42.267 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -570.484736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.484736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263279 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.123 local terms energy: -161.339868 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.917 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: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -562.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153021 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.006 local terms energy: -158.256689 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.032 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -549.338934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.338934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.561559 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.049 local terms energy: -154.159556 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -556.267162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.267162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.413841 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.362 local terms energy: -159.251662 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.381 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -545.417931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.962607 (E_RNA) where: Base-Base interactions energy: -390.635 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.019 local terms energy: -155.629230 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -539.107694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133231 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -149.680 Base-Backbone interact. energy: -0.052 local terms energy: -147.037813 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -518.150405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.150405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636956 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -149.739 Base-Backbone interact. energy: -0.024 local terms energy: -149.252870 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -508.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540185 (E_RNA) where: Base-Base interactions energy: -378.728 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.282 local terms energy: -129.529729 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -46.585 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: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -499.906110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.906110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.881590 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -138.890 Base-Backbone interact. energy: 2.139 local terms energy: -137.909750 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -41.661 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: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -498.040662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.040662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.327061 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.193 local terms energy: -133.178895 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -41.825 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -575.092286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322270 (E_RNA) where: Base-Base interactions energy: -409.888 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.061 local terms energy: -165.373042 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.997 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: 411 Temperature: 0.950000 Total energy: -573.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151506 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.029 local terms energy: -165.201817 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -554.998267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.467868 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.575 local terms energy: -162.344546 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -557.609829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.609829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846418 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.001 local terms energy: -160.230189 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -539.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838843 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.003 local terms energy: -145.092500 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -536.384008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.384008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773000 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.001 local terms energy: -145.520110 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -519.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.653530 (E_RNA) where: Base-Base interactions energy: -373.178 where: short stacking energy: -136.867 Base-Backbone interact. energy: -0.200 local terms energy: -146.275493 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -493.388488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.435203 (E_RNA) where: Base-Base interactions energy: -347.792 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.080 local terms energy: -146.562474 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -497.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.988791 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -144.385 Base-Backbone interact. energy: -0.023 local terms energy: -125.526644 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -491.591453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.591453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.858670 (E_RNA) where: Base-Base interactions energy: -364.351 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.134 local terms energy: -127.373327 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -43.555 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -581.633061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.929795 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.001 local terms energy: -171.974050 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -51.596 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: 412 Temperature: 0.950000 Total energy: -562.714120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.714120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838722 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.319 local terms energy: -161.641577 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -559.450458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.801946 (E_RNA) where: Base-Base interactions energy: -396.334 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.467526 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -545.557776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.557776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906089 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.290 local terms energy: -148.181632 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -540.355780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969747 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.924 local terms energy: -156.388142 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -525.189344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570754 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.007 local terms energy: -140.129837 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -44.134 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: 412 Temperature: 1.200000 Total energy: -525.980128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469182 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -148.179 Base-Backbone interact. energy: -0.054 local terms energy: -147.123818 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -504.187847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.187847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.683047 (E_RNA) where: Base-Base interactions energy: -371.432 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.033 local terms energy: -133.258422 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -512.549820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.549820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.955256 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.036 local terms energy: -131.931638 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -42.825 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -507.771693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.771693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975111 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.109 local terms energy: -129.918448 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -43.230 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: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -575.108283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278532 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.547 local terms energy: -163.515902 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -562.590470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.782021 (E_RNA) where: Base-Base interactions energy: -409.237 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.005 local terms energy: -153.539941 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -554.529821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.809394 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.002 local terms energy: -158.327484 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -552.182126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.182126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384318 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.486 local terms energy: -157.295522 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -540.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.343448 (E_RNA) where: Base-Base interactions energy: -391.275 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.005 local terms energy: -150.184366 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -533.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.488081 (E_RNA) where: Base-Base interactions energy: -384.531 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.026 local terms energy: -151.450068 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -517.264510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.264510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.566040 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -143.706 Base-Backbone interact. energy: -0.602 local terms energy: -142.512471 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -45.522 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -506.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.192348 (E_RNA) where: Base-Base interactions energy: -367.431 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.886 local terms energy: -140.602109 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -492.473615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.611579 (E_RNA) where: Base-Base interactions energy: -355.376 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.246 local terms energy: -136.989519 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -41.599 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -485.310681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.952144 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.003 local terms energy: -127.310167 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -40.822 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -568.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.403199 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.152 local terms energy: -164.632047 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -558.588478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.588478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853702 (E_RNA) where: Base-Base interactions energy: -400.944 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.352 local terms energy: -157.557756 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -553.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378237 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.315 local terms energy: -157.075230 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.261 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: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -550.734529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.105116 (E_RNA) where: Base-Base interactions energy: -404.054 where: short stacking energy: -159.980 Base-Backbone interact. energy: -0.003 local terms energy: -147.047408 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -540.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.813445 (E_RNA) where: Base-Base interactions energy: -381.375 where: short stacking energy: -146.959 Base-Backbone interact. energy: -0.240 local terms energy: -159.310158 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -540.542866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.542866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730219 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.630 local terms energy: -156.554113 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -525.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.487389 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.130 local terms energy: -144.494810 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -500.101921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651730 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.046 local terms energy: -132.844589 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -470.889713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.334419 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -137.543 Base-Backbone interact. energy: 2.943 local terms energy: -114.876533 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -500.162675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.739678 (E_RNA) where: Base-Base interactions energy: -361.889 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.043 local terms energy: -138.892741 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -575.182256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.182256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.391757 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.290 local terms energy: -164.650386 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -550.052226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.372482 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.008 local terms energy: -159.578849 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -553.523133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676675 (E_RNA) where: Base-Base interactions energy: -392.657 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.002 local terms energy: -161.017925 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.077 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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -545.761765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908290 (E_RNA) where: Base-Base interactions energy: -392.069 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.199 local terms energy: -153.640459 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -48.173 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -536.578582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.578582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.871689 (E_RNA) where: Base-Base interactions energy: -389.202 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.002 local terms energy: -147.667029 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.604 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -528.828867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292704 (E_RNA) where: Base-Base interactions energy: -383.779 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.000 local terms energy: -145.513496 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -45.283 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: 415 Temperature: 1.200000 Total energy: -541.943991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114502 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.042 local terms energy: -150.735549 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -502.332048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.332048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.747351 (E_RNA) where: Base-Base interactions energy: -371.263 where: short stacking energy: -139.453 Base-Backbone interact. energy: -0.201 local terms energy: -131.283314 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -42.882 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -490.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.044440 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.522 local terms energy: -137.801563 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.489 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -482.588035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.588035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.936628 (E_RNA) where: Base-Base interactions energy: -357.541 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.040 local terms energy: -125.355919 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -561.812277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168963 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.101 local terms energy: -162.270216 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -46.776 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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -559.870779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.870779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064177 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.002 local terms energy: -162.042363 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -547.142908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.142908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.399779 (E_RNA) where: Base-Base interactions energy: -400.760 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.124 local terms energy: -146.515303 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -552.809570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.809570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.053039 (E_RNA) where: Base-Base interactions energy: -396.413 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.009 local terms energy: -156.630787 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -530.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801217 (E_RNA) where: Base-Base interactions energy: -384.965 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.259 local terms energy: -145.576760 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -45.714 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -524.925022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.925022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.231467 (E_RNA) where: Base-Base interactions energy: -371.004 where: short stacking energy: -144.741 Base-Backbone interact. energy: -1.011 local terms energy: -153.216180 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -45.740 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -511.887855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902097 (E_RNA) where: Base-Base interactions energy: -364.696 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.014 local terms energy: -148.192176 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -43.297 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -507.639937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.639937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.050067 (E_RNA) where: Base-Base interactions energy: -369.819 where: short stacking energy: -136.834 Base-Backbone interact. energy: -0.017 local terms energy: -138.213792 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -39.789 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: 416 Temperature: 1.300000 Total energy: -485.250378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.250378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419018 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -137.212 Base-Backbone interact. energy: 0.056 local terms energy: -127.626384 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -504.257748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.505006 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.001 local terms energy: -141.403160 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -44.166 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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -571.139494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397665 (E_RNA) where: Base-Base interactions energy: -408.907 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.402 local terms energy: -162.088119 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -577.590415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664212 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.269 local terms energy: -175.999361 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.852 Dist. restrs. and SS energy: 0.074 (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: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -560.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360376 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.593 local terms energy: -158.399012 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -543.861336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.861336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079231 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.019 local terms energy: -149.726101 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -45.004 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: 417 Temperature: 1.100000 Total energy: -527.196323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.196323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661098 (E_RNA) where: Base-Base interactions energy: -378.053 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.001 local terms energy: -149.606583 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -43.598 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: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.609062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811630 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.578 local terms energy: -146.367575 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -505.162879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.529483 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -146.642 Base-Backbone interact. energy: 0.555 local terms energy: -128.327299 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -499.945884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.945884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.540487 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -137.096 Base-Backbone interact. energy: -0.341 local terms energy: -134.910572 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -480.705723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.705723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.165090 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.021 local terms energy: -128.539932 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -483.625004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891329 (E_RNA) where: Base-Base interactions energy: -357.258 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.165 local terms energy: -126.468097 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -42.756 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: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -576.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565048 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.000 local terms energy: -168.283116 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -561.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.937591 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -161.780 Base-Backbone interact. energy: -0.046 local terms energy: -164.597868 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -545.011031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311637 (E_RNA) where: Base-Base interactions energy: -397.066 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.101 local terms energy: -148.144917 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -549.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131307 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.006 local terms energy: -153.901560 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.160 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -540.584129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140335 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.000 local terms energy: -148.263722 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -44.424 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -537.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580017 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.043 local terms energy: -134.690376 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -44.866 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -540.401752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.401752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457020 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.002 local terms energy: -140.478335 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -47.914 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -503.287249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.287249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.664115 (E_RNA) where: Base-Base interactions energy: -371.975 where: short stacking energy: -141.151 Base-Backbone interact. energy: 1.531 local terms energy: -134.219501 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -491.008438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523297 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -139.805 Base-Backbone interact. energy: -0.292 local terms energy: -134.485639 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -46.235 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -487.157266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.157266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.932060 (E_RNA) where: Base-Base interactions energy: -351.997 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.182 local terms energy: -137.241125 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -572.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480357 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.002 local terms energy: -171.363047 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -48.815 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: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -563.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.749990 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.049 local terms energy: -158.405667 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -559.657058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.927977 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.285 local terms energy: -156.062147 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -50.072 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -556.101300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152767 (E_RNA) where: Base-Base interactions energy: -406.353 where: short stacking energy: -158.326 Base-Backbone interact. energy: -0.415 local terms energy: -151.385760 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -534.981315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727683 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.004 local terms energy: -157.035560 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -527.208782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.208782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.485633 (E_RNA) where: Base-Base interactions energy: -391.737 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.002 local terms energy: -136.177076 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -530.690238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.291625 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.007 local terms energy: -144.139774 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -46.629 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -525.229797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.857931 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.001 local terms energy: -131.411919 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -42.616 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -494.449884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.449884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834661 (E_RNA) where: Base-Base interactions energy: -347.677 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.007 local terms energy: -148.150851 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -509.975758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.283772 (E_RNA) where: Base-Base interactions energy: -369.589 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.006 local terms energy: -141.688654 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -577.529362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.063870 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.076 local terms energy: -168.271837 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -559.881151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.881151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934707 (E_RNA) where: Base-Base interactions energy: -402.922 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.001 local terms energy: -157.011488 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.724 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -559.968538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.968538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193019 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.001 local terms energy: -162.179052 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.062 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -548.546256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.546256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819327 (E_RNA) where: Base-Base interactions energy: -392.112 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.001 local terms energy: -156.705973 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -48.516 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: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -530.987372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217044 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -149.510 Base-Backbone interact. energy: -0.004 local terms energy: -148.071314 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -42.051 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -533.283764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.283764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659451 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.123 local terms energy: -150.982388 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -527.639683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.639683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795828 (E_RNA) where: Base-Base interactions energy: -384.279 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.005 local terms energy: -143.512040 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -46.706 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -524.280532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.729647 (E_RNA) where: Base-Base interactions energy: -372.367 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.113 local terms energy: -152.249920 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -514.099677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.154361 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -145.619 Base-Backbone interact. energy: 3.303 local terms energy: -138.903061 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -490.458114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.458114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916806 (E_RNA) where: Base-Base interactions energy: -351.389 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.316 local terms energy: -139.211638 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -45.385 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -561.433501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.433501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472638 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.007 local terms energy: -156.524993 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -553.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017026 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.402011 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -559.258171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.258171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436232 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.002 local terms energy: -158.248248 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -542.517401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.517401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.532794 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.003 local terms energy: -145.958110 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -541.325227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.325227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398592 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.003 local terms energy: -148.650791 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.827 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: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -531.138066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909832 (E_RNA) where: Base-Base interactions energy: -385.718 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.012 local terms energy: -146.179708 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -528.879882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976871 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.100 local terms energy: -147.372361 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -525.608696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.923566 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.001 local terms energy: -139.122530 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -503.206787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.206787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.304144 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.005 local terms energy: -134.190338 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -44.378 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: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -498.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039620 (E_RNA) where: Base-Base interactions energy: -358.183 where: short stacking energy: -129.187 Base-Backbone interact. energy: 0.952 local terms energy: -141.808487 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -43.996 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: 422 Temperature: 0.900000 Total energy: -561.805291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.946351 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.002 local terms energy: -158.459909 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -563.082204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.082204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346692 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.072 local terms energy: -164.010460 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -554.959218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.223901 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.335 local terms energy: -160.451607 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.577 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: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -541.066259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.066259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263701 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.126 local terms energy: -146.001945 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -535.729020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.729020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.998632 (E_RNA) where: Base-Base interactions energy: -377.872 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.006 local terms energy: -158.120254 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.138651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.138651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994882 (E_RNA) where: Base-Base interactions energy: -386.436 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.030 local terms energy: -151.243885 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -528.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.949531 (E_RNA) where: Base-Base interactions energy: -389.659 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.017 local terms energy: -139.982561 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -516.847003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.344689 (E_RNA) where: Base-Base interactions energy: -373.097 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.290 local terms energy: -143.957631 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -44.749 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -493.383880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.383880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074082 (E_RNA) where: Base-Base interactions energy: -348.544 where: short stacking energy: -129.054 Base-Backbone interact. energy: -0.202 local terms energy: -145.327950 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -43.653 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -490.713341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.114700 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -140.761 Base-Backbone interact. energy: -0.006 local terms energy: -129.386721 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -564.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172679 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.283 local terms energy: -169.641334 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -50.676 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -555.026194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495332 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.006 local terms energy: -159.736094 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -546.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.409094 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.000 local terms energy: -151.210558 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -539.604179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.604179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435621 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.096 local terms energy: -146.187950 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -519.490954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.490954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727629 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.033 local terms energy: -140.389336 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.995 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: 423 Temperature: 1.150000 Total energy: -512.637692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.637692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.603963 (E_RNA) where: Base-Base interactions energy: -369.633 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.171 local terms energy: -146.260027 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -524.965788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.965788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.348891 (E_RNA) where: Base-Base interactions energy: -370.015 where: short stacking energy: -139.297 Base-Backbone interact. energy: -0.038 local terms energy: -155.295985 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -524.062154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.062154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158607 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.103 local terms energy: -155.260654 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -45.167 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -489.325226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.325226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.064648 (E_RNA) where: Base-Base interactions energy: -358.707 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.098 local terms energy: -131.260174 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -43.435 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -494.947859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363631 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.357 local terms energy: -129.004864 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -567.112270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322732 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.044 local terms energy: -160.690674 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -552.726213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.726213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.069238 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -154.814 Base-Backbone interact. energy: -0.217 local terms energy: -158.427733 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -44.730 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -552.623353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.751426 (E_RNA) where: Base-Base interactions energy: -394.437 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.126 local terms energy: -158.433099 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -544.899917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.239954 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.006 local terms energy: -145.178459 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -530.907141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.907141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.457989 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -151.034 Base-Backbone interact. energy: -0.021 local terms energy: -148.071684 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -513.237032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442882 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.256 local terms energy: -143.100366 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -529.122832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.122832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684119 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.319 local terms energy: -146.238418 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.300 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -514.743611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.743611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.364257 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.493 local terms energy: -149.937863 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -47.126 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: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -511.562295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219362 (E_RNA) where: Base-Base interactions energy: -371.116 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.010 local terms energy: -141.093240 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -483.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.937631 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.286 local terms energy: -117.346443 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -36.934 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -588.647721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.647721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850860 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.019 local terms energy: -175.319254 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -559.680927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.680927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977584 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.001 local terms energy: -156.124500 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.560 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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -553.371420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.371420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677802 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.003 local terms energy: -156.866058 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.579 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -535.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.044857 (E_RNA) where: Base-Base interactions energy: -386.414 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.005 local terms energy: -149.625289 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -545.439631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272579 (E_RNA) where: Base-Base interactions energy: -391.553 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.588 local terms energy: -154.131072 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.459960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.459960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.558252 (E_RNA) where: Base-Base interactions energy: -391.115 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.007 local terms energy: -141.435667 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.401 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -504.358883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.358883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900666 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -144.240 Base-Backbone interact. energy: -0.286 local terms energy: -134.500529 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -521.365167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663290 (E_RNA) where: Base-Base interactions energy: -370.371 where: short stacking energy: -142.220 Base-Backbone interact. energy: 0.511 local terms energy: -151.802810 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -43.895 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: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -502.308012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.308012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812868 (E_RNA) where: Base-Base interactions energy: -374.586 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.199 local terms energy: -128.027638 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -496.198408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.198408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.905145 (E_RNA) where: Base-Base interactions energy: -369.650 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.002 local terms energy: -128.471027 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -576.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059290 (E_RNA) where: Base-Base interactions energy: -410.679 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.193 local terms energy: -166.549118 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -561.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.875675 (E_RNA) where: Base-Base interactions energy: -399.113 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.000 local terms energy: -162.762229 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -547.134992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.320048 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.002 local terms energy: -156.646998 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -47.132 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -539.265686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.661829 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.158 local terms energy: -146.720645 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -542.930874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190280 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -150.585 Base-Backbone interact. energy: -0.002 local terms energy: -155.792905 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -527.705596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017939 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.002 local terms energy: -146.034790 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -530.724581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.724581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938402 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.006 local terms energy: -146.287070 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -45.687 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -501.929616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.929616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044679 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.664 local terms energy: -135.079345 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -511.200533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.433317 (E_RNA) where: Base-Base interactions energy: -371.351 where: short stacking energy: -142.838 Base-Backbone interact. energy: -0.496 local terms energy: -139.586126 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -43.886 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -492.363706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.363706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.822013 (E_RNA) where: Base-Base interactions energy: -348.172 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.001 local terms energy: -144.648867 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -43.362 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -581.467830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.467830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636526 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.280 local terms energy: -168.509073 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -554.561963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.561963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649695 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -158.303 Base-Backbone interact. energy: -0.128 local terms energy: -153.877296 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -549.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.106464 (E_RNA) where: Base-Base interactions energy: -390.900 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.005 local terms energy: -159.201661 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -535.643627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.643627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.923889 (E_RNA) where: Base-Base interactions energy: -392.068 where: short stacking energy: -151.186 Base-Backbone interact. energy: 0.187 local terms energy: -144.042989 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -549.373397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.798192 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.001 local terms energy: -155.907711 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.638 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -534.494284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.494284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945514 (E_RNA) where: Base-Base interactions energy: -388.415 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.003 local terms energy: -147.711213 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -27.322 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: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -527.180967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.180967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521653 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.001 local terms energy: -142.982159 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -523.361286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.852847 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.003 local terms energy: -146.030903 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -502.063021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.063021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822855 (E_RNA) where: Base-Base interactions energy: -360.175 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.004 local terms energy: -143.544616 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -491.195684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.541615 (E_RNA) where: Base-Base interactions energy: -361.687 where: short stacking energy: -136.086 Base-Backbone interact. energy: -0.041 local terms energy: -129.812858 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -40.703 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -577.853982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028040 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.145 local terms energy: -163.898523 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -50.252 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: 428 Temperature: 0.950000 Total energy: -555.167809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281533 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.002 local terms energy: -155.751409 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -541.303178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.593132 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -151.028 Base-Backbone interact. energy: -0.168 local terms energy: -149.240714 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -539.183794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.515971 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.016 local terms energy: -146.634198 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -45.659 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -533.469666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669495 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.456 local terms energy: -153.532483 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -534.766703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.766703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.201997 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.093 local terms energy: -142.537306 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -44.252 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -523.464175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.241739 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -155.439 Base-Backbone interact. energy: -0.029 local terms energy: -141.882571 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -45.608 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: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -516.085359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.085359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125736 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.075 local terms energy: -141.772855 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -502.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479571 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.044 local terms energy: -134.347528 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -44.883 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -485.890025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.890025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.515907 (E_RNA) where: Base-Base interactions energy: -347.900 where: short stacking energy: -138.950 Base-Backbone interact. energy: 1.419 local terms energy: -140.034971 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -560.813985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988845 (E_RNA) where: Base-Base interactions energy: -398.664 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.072 local terms energy: -162.253389 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.014 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -555.941322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153884 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -149.961 Base-Backbone interact. energy: -0.003 local terms energy: -158.312339 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -547.489982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.489982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.779888 (E_RNA) where: Base-Base interactions energy: -391.142 where: short stacking energy: -149.289 Base-Backbone interact. energy: -0.212 local terms energy: -156.425801 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -550.663529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.843267 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -152.003 Base-Backbone interact. energy: 0.228 local terms energy: -154.194709 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -541.097321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.339857 (E_RNA) where: Base-Base interactions energy: -387.878 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.006 local terms energy: -154.472282 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -539.358319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618772 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.280 local terms energy: -146.538595 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -521.703159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.186971 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.843 local terms energy: -150.023102 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -43.865 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -522.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294636 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -159.246 Base-Backbone interact. energy: -0.004 local terms energy: -142.035386 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -500.423739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.423739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.635554 (E_RNA) where: Base-Base interactions energy: -362.069 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.095 local terms energy: -139.038864 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.212 (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: 429 Temperature: 1.350000 Total energy: -495.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971272 (E_RNA) where: Base-Base interactions energy: -357.334 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.003 local terms energy: -138.634111 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -47.145 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -565.475300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.475300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.747377 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.124 local terms energy: -155.673744 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.869 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: 430 Temperature: 0.950000 Total energy: -552.553352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.553352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715404 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.002 local terms energy: -150.744703 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.368 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.867379 (E_RNA) where: Base-Base interactions energy: -399.944 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.004 local terms energy: -159.919888 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -545.002769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.088758 (E_RNA) where: Base-Base interactions energy: -397.020 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.004 local terms energy: -148.064765 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -540.313996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.313996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953544 (E_RNA) where: Base-Base interactions energy: -392.194 where: short stacking energy: -156.441 Base-Backbone interact. energy: -0.793 local terms energy: -150.750447 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -523.400251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812509 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.008 local terms energy: -154.644268 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -527.362344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.362344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944575 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.332 local terms energy: -154.860209 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -519.939826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041647 (E_RNA) where: Base-Base interactions energy: -380.466 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.234 local terms energy: -140.346014 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -500.935294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.697390 (E_RNA) where: Base-Base interactions energy: -359.175 where: short stacking energy: -136.248 Base-Backbone interact. energy: -0.283 local terms energy: -142.453699 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -488.476177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.476177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.480681 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.014 local terms energy: -140.976341 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -569.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.218412 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.002 local terms energy: -155.424530 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -556.838871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.838871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161948 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.122 local terms energy: -153.323933 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -552.642370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.642370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.993146 (E_RNA) where: Base-Base interactions energy: -395.345 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.414 local terms energy: -157.233965 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.997 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -542.985481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480294 (E_RNA) where: Base-Base interactions energy: -392.074 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.279 local terms energy: -151.126958 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.126 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: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -529.894129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.186536 (E_RNA) where: Base-Base interactions energy: -390.216 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.895 local terms energy: -139.075902 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.512 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: 431 Temperature: 1.150000 Total energy: -531.916746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.419232 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.029 local terms energy: -154.349548 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -47.861 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: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -524.509157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917691 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.576 local terms energy: -137.090214 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -518.277531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.277531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725818 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.141 local terms energy: -138.135480 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.448 (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: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -497.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121012 (E_RNA) where: Base-Base interactions energy: -366.733 where: short stacking energy: -138.054 Base-Backbone interact. energy: -0.698 local terms energy: -130.690070 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -43.200 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: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -484.675403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.675403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.112391 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -133.326 Base-Backbone interact. energy: -0.166 local terms energy: -124.168864 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -42.216 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -569.867137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.021627 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.169 local terms energy: -162.582372 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -50.287 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: 432 Temperature: 0.950000 Total energy: -567.229721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467453 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -156.750 Base-Backbone interact. energy: -0.876 local terms energy: -163.022709 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -547.001265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.312280 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.179 local terms energy: -155.093523 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -46.534 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -548.229599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.229599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483577 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.016 local terms energy: -153.916366 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -49.421 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -554.321325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.321325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742257 (E_RNA) where: Base-Base interactions energy: -397.779 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.076 local terms energy: -156.886845 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -530.022962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.022962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.550745 (E_RNA) where: Base-Base interactions energy: -388.296 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.293 local terms energy: -141.961950 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -540.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.372302 (E_RNA) where: Base-Base interactions energy: -389.778 where: short stacking energy: -145.865 Base-Backbone interact. energy: -0.122 local terms energy: -151.472517 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.875 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -511.919402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260991 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.024 local terms energy: -136.546585 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.501 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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -508.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648623 (E_RNA) where: Base-Base interactions energy: -368.415 where: short stacking energy: -149.767 Base-Backbone interact. energy: -0.001 local terms energy: -141.232333 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -471.482960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.482960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.642767 (E_RNA) where: Base-Base interactions energy: -356.812 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.199 local terms energy: -115.079163 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -574.859005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.859005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100856 (E_RNA) where: Base-Base interactions energy: -405.623 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.000 local terms energy: -169.477101 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.816 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: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -549.488071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.724538 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.023 local terms energy: -141.581189 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.106 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -550.411266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684747 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.294 local terms energy: -154.396130 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -552.861306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861320 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.014 local terms energy: -150.818683 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -51.257 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: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -536.311197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.311197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.974886 (E_RNA) where: Base-Base interactions energy: -384.079 where: short stacking energy: -150.821 Base-Backbone interact. energy: -0.003 local terms energy: -152.893241 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -533.256004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.744782 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -152.150 Base-Backbone interact. energy: -0.001 local terms energy: -149.649152 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -47.610 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: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -517.443527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.443527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.255598 (E_RNA) where: Base-Base interactions energy: -371.456 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.581 local terms energy: -146.218688 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -497.786127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089266 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.027 local terms energy: -126.366870 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -495.284947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.284947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463597 (E_RNA) where: Base-Base interactions energy: -360.292 where: short stacking energy: -134.641 Base-Backbone interact. energy: -0.247 local terms energy: -135.119070 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 0.179 (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: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -489.564959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.564959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.232719 (E_RNA) where: Base-Base interactions energy: -355.474 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.010 local terms energy: -134.829442 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.668 (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: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -574.269519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.436457 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.063 local terms energy: -161.748081 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.720 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: 434 Temperature: 0.950000 Total energy: -537.152522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.152522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584940 (E_RNA) where: Base-Base interactions energy: -386.652 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.128 local terms energy: -150.805273 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -552.094503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.094503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358437 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.008 local terms energy: -148.682796 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.118 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -536.403583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.737219 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.030 local terms energy: -154.410865 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -533.096720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.536872 (E_RNA) where: Base-Base interactions energy: -392.089 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.001 local terms energy: -141.447386 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -533.237274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.237274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598197 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.194 local terms energy: -145.385734 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -514.065410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.065410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353659 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.046 local terms energy: -150.460806 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -40.891 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -507.363382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623513 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -142.159 Base-Backbone interact. energy: -0.021 local terms energy: -135.646680 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -501.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.133445 (E_RNA) where: Base-Base interactions energy: -365.772 where: short stacking energy: -143.900 Base-Backbone interact. energy: -0.082 local terms energy: -136.279670 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -44.385 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: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -505.149278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.149278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208107 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.095 local terms energy: -128.567501 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -41.286 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: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -575.914576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136160 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.003 local terms energy: -167.760914 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.904 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: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -536.428661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.428661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.724453 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.004 local terms energy: -146.688509 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -539.355343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.355343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.759409 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -157.682 Base-Backbone interact. energy: -0.045 local terms energy: -149.463188 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -45.437 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: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -537.752182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.827523 (E_RNA) where: Base-Base interactions energy: -395.092 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.015 local terms energy: -142.847782 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -527.351968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.351968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895811 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -153.235 Base-Backbone interact. energy: 0.893 local terms energy: -140.976528 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -44.625 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: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -528.232942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.545002 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.763 local terms energy: -149.145747 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -516.999275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.999275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.290162 (E_RNA) where: Base-Base interactions energy: -375.260 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.015 local terms energy: -142.015017 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -509.521309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.521309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.831465 (E_RNA) where: Base-Base interactions energy: -372.232 where: short stacking energy: -150.334 Base-Backbone interact. energy: -0.083 local terms energy: -138.072170 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -497.927626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.927626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.501146 (E_RNA) where: Base-Base interactions energy: -366.082 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.398 local terms energy: -132.020700 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -488.670795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.670795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.266590 (E_RNA) where: Base-Base interactions energy: -365.910 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.670 local terms energy: -122.686168 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -9.760 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -36.257 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: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -570.964313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165371 (E_RNA) where: Base-Base interactions energy: -404.970 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -166.194133 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.476 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -550.174010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.174010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.389693 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.160 local terms energy: -143.442229 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -43.631 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: 436 Temperature: 1.000000 Total energy: -561.015249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105997 (E_RNA) where: Base-Base interactions energy: -402.291 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.814389 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.916 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: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -532.074487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.406697 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.009 local terms energy: -145.205240 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -44.788 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: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -542.979588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.979588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.270228 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.001 local terms energy: -154.619436 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -535.912201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.912201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.154908 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.427 local terms energy: -150.787181 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -517.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.279207 (E_RNA) where: Base-Base interactions energy: -368.369 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.007 local terms energy: -149.903608 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -45.051 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: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -505.066554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.463175 (E_RNA) where: Base-Base interactions energy: -376.221 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.847 local terms energy: -128.395263 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -499.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.196705 (E_RNA) where: Base-Base interactions energy: -369.088 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.060 local terms energy: -130.048288 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.939 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -507.177969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601186 (E_RNA) where: Base-Base interactions energy: -376.981 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.040 local terms energy: -132.178709 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -565.605521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.605521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.177687 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.002 local terms energy: -169.125078 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.634 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -569.509593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604117 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.122 local terms energy: -159.028722 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -564.039907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.039907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242808 (E_RNA) where: Base-Base interactions energy: -404.799 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.048 local terms energy: -159.395360 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -535.464203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038047 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.002 local terms energy: -150.440089 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -50.362 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -532.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832007 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -145.317 Base-Backbone interact. energy: -0.583 local terms energy: -148.629745 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -42.577 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -528.540602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.540602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.817990 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.273 local terms energy: -145.154695 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -44.793 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: 437 Temperature: 1.200000 Total energy: -529.279967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.279967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.605612 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.013 local terms energy: -145.954930 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -43.929 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -510.962683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118722 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -138.366 Base-Backbone interact. energy: -0.591 local terms energy: -138.906423 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -44.588 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -504.475820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977578 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.416 local terms energy: -132.646763 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -497.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.392827 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.008 local terms energy: -125.740604 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -582.205166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.205166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379122 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.002 local terms energy: -170.765602 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -52.000 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: 438 Temperature: 0.950000 Total energy: -553.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.849509 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.011 local terms energy: -153.637791 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -545.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961334 (E_RNA) where: Base-Base interactions energy: -394.939 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.874 local terms energy: -150.403992 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -546.935953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.935953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093253 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.001 local terms energy: -157.455822 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -537.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130985 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.021 local terms energy: -153.410543 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -533.007884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.829743 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.004 local terms energy: -144.100112 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -43.644 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -518.967422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.967422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.512067 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -143.681 Base-Backbone interact. energy: -0.218 local terms energy: -144.776472 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -46.233 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -500.355895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.355895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.831291 (E_RNA) where: Base-Base interactions energy: -370.267 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.076 local terms energy: -130.488453 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -496.572767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.572767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.028882 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.011 local terms energy: -122.579434 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -482.136048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.136048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962110 (E_RNA) where: Base-Base interactions energy: -360.875 where: short stacking energy: -137.801 Base-Backbone interact. energy: -1.241 local terms energy: -120.845665 where: bonds (distance) C4'-P energy: -6.927 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -40.357 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -577.361479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494778 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.239 local terms energy: -163.616961 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -550.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508781 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.005 local terms energy: -146.851213 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -558.183851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502911 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.003 local terms energy: -160.111243 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -555.193314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332598 (E_RNA) where: Base-Base interactions energy: -398.546 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.000 local terms energy: -156.823010 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -530.611635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.611635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.061255 (E_RNA) where: Base-Base interactions energy: -381.759 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.002 local terms energy: -151.366069 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -531.537344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932098 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.002 local terms energy: -148.099633 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -522.155214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.568578 (E_RNA) where: Base-Base interactions energy: -370.766 where: short stacking energy: -144.687 Base-Backbone interact. energy: -0.002 local terms energy: -151.800314 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -491.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.454130 (E_RNA) where: Base-Base interactions energy: -368.772 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.028 local terms energy: -133.510207 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -508.191586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.191586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.756455 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -139.325 Base-Backbone interact. energy: -0.358 local terms energy: -140.605338 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -486.157654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.157654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323776 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -132.605 Base-Backbone interact. energy: -0.162 local terms energy: -132.918497 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -41.357 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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -566.315638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014663 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.260 local terms energy: -161.170785 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -545.837119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031400 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.248 local terms energy: -156.344968 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -44.589 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -548.244787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.326856 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.017 local terms energy: -162.105991 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -560.206653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273243 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.310775 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.171358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.762470 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -156.872 Base-Backbone interact. energy: -0.015 local terms energy: -145.322868 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -538.709896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.709896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.931203 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.002 local terms energy: -149.040974 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -518.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809178 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -141.541 Base-Backbone interact. energy: 0.184 local terms energy: -143.191819 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -497.685839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.685839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.250045 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -140.289 Base-Backbone interact. energy: -0.124 local terms energy: -138.894784 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -503.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201942 (E_RNA) where: Base-Base interactions energy: -367.616 where: short stacking energy: -144.674 Base-Backbone interact. energy: -0.000 local terms energy: -136.585019 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -499.408248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.408248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898650 (E_RNA) where: Base-Base interactions energy: -355.516 where: short stacking energy: -141.647 Base-Backbone interact. energy: -0.012 local terms energy: -144.370870 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -44.640 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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -566.609766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.012602 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.002 local terms energy: -164.161733 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -555.733298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.733298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.847501 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.003 local terms energy: -155.860273 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -536.732137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.732137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931916 (E_RNA) where: Base-Base interactions energy: -388.897 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.158 local terms energy: -147.876557 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -48.221 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: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -549.996483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.996483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594049 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.001 local terms energy: -156.193699 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -549.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910996 (E_RNA) where: Base-Base interactions energy: -392.810 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.001 local terms energy: -157.100597 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -517.885207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.309539 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.060 local terms energy: -143.167671 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -42.948 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -528.097444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460909 (E_RNA) where: Base-Base interactions energy: -391.619 where: short stacking energy: -153.006 Base-Backbone interact. energy: -0.246 local terms energy: -137.590884 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -500.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287129 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.026 local terms energy: -134.336417 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.725 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -511.139081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.139081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.603024 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.491 local terms energy: -140.439576 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -500.319322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.319322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657770 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.215 local terms energy: -127.877308 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -42.820 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -576.873917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.873917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188512 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.214 local terms energy: -164.924891 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -560.911232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330314 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.002 local terms energy: -157.072423 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -542.652177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.652177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780924 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.052 local terms energy: -153.181988 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -543.304570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.304570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.669148 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.255 local terms energy: -147.853727 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -533.169007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.169007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.738973 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -148.213 Base-Backbone interact. energy: -0.000 local terms energy: -151.940809 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -517.404159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.404159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905031 (E_RNA) where: Base-Base interactions energy: -381.256 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.009 local terms energy: -138.322990 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -524.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.840055 (E_RNA) where: Base-Base interactions energy: -379.729 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.409 local terms energy: -145.352834 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -510.746563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.746563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171225 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -137.793 Base-Backbone interact. energy: -1.045 local terms energy: -142.304950 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -502.338869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.338869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647756 (E_RNA) where: Base-Base interactions energy: -373.553 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.002 local terms energy: -129.092370 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -493.942759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.942759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371694 (E_RNA) where: Base-Base interactions energy: -359.778 where: short stacking energy: -134.626 Base-Backbone interact. energy: -0.258 local terms energy: -134.335901 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -564.905582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.905582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001374 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.003 local terms energy: -153.068602 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.264 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: 443 Temperature: 0.950000 Total energy: -556.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.997163 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -158.733 Base-Backbone interact. energy: -0.169 local terms energy: -156.233009 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -538.525679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.525679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927849 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.005 local terms energy: -155.849980 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -544.294061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.294061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.223804 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.361 local terms energy: -144.495179 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -45.068 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -534.711428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.711428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.199978 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -153.073 Base-Backbone interact. energy: 1.087 local terms energy: -152.633546 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -536.695164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742466 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.001 local terms energy: -150.536003 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -534.213470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.213470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.691766 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -153.960 Base-Backbone interact. energy: -0.001 local terms energy: -153.770192 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.136 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -501.789324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.789324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023868 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.105 local terms energy: -134.489413 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -508.090439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.090439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842319 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.304 local terms energy: -143.240136 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -44.037 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: 443 Temperature: 1.350000 Total energy: -500.387927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.387927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.531725 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.005 local terms energy: -134.098613 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -40.782 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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -561.713211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204473 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.519 local terms energy: -161.960296 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.363 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: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -561.832774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083889 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.053 local terms energy: -159.172039 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.276 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -548.825977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.825977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094110 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.252 local terms energy: -152.652175 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -534.067885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.067885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843499 (E_RNA) where: Base-Base interactions energy: -388.685 where: short stacking energy: -156.039 Base-Backbone interact. energy: -0.003 local terms energy: -146.155901 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -530.075064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.610617 (E_RNA) where: Base-Base interactions energy: -381.708 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.002 local terms energy: -148.900564 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -543.982240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252839 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -153.077 Base-Backbone interact. energy: 2.313 local terms energy: -151.036686 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.061 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: 444 Temperature: 1.200000 Total energy: -518.550522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.550522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.616725 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.093 local terms energy: -150.689307 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -516.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.027328 (E_RNA) where: Base-Base interactions energy: -375.317 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.210 local terms energy: -142.493086 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -500.252763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.252763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455539 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -130.786 Base-Backbone interact. energy: -0.012 local terms energy: -142.277480 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -496.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.713109 (E_RNA) where: Base-Base interactions energy: -376.363 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.099 local terms energy: -120.251210 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -42.973 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: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -567.603188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.603188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889078 (E_RNA) where: Base-Base interactions energy: -407.926 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.578 local terms energy: -159.384895 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -551.063632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.202239 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -160.424 Base-Backbone interact. energy: -0.005 local terms energy: -148.743995 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -555.192360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484076 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.124 local terms energy: -159.803239 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -545.462614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.462614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629924 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.305 local terms energy: -152.230704 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -522.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.613218 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -153.231 Base-Backbone interact. energy: -0.003 local terms energy: -128.347006 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -537.183735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496178 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.004 local terms energy: -157.890409 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -523.719023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.719023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.840790 (E_RNA) where: Base-Base interactions energy: -388.622 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.132 local terms energy: -135.086962 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -46.260 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -512.840553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.840553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.026202 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.377 local terms energy: -145.416074 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -496.345054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.345054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.717340 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -139.412 Base-Backbone interact. energy: -0.164 local terms energy: -132.567585 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -493.484701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.484701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.628395 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -142.428 Base-Backbone interact. energy: -0.080 local terms energy: -129.170060 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -42.123 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -571.830958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000616 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.002 local terms energy: -156.097870 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -551.125162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.125162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251151 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.029 local terms energy: -145.668492 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -48.363 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: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -545.942851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.942851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146937 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.576 local terms energy: -149.271491 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -548.223393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.223393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639658 (E_RNA) where: Base-Base interactions energy: -394.317 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.294 local terms energy: -154.028783 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -47.226 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -538.829991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.995721 (E_RNA) where: Base-Base interactions energy: -386.018 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.023 local terms energy: -152.955265 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -531.663456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.663456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.964837 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.058 local terms energy: -146.894346 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -43.156 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -520.325473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576388 (E_RNA) where: Base-Base interactions energy: -379.376 where: short stacking energy: -145.834 Base-Backbone interact. energy: 0.858 local terms energy: -142.984892 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -507.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.530600 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.281 local terms energy: -140.923171 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.417 (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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -506.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.503620 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.004 local terms energy: -131.767656 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -43.430 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: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -484.018864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.577640 (E_RNA) where: Base-Base interactions energy: -362.819 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.004 local terms energy: -121.754435 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -558.953465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.953465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102133 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.241 local terms energy: -160.529818 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -558.217090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.433419 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.071 local terms energy: -159.937670 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.494 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: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -550.233290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.449081 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.002 local terms energy: -150.030474 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.694 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -544.336542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.336542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587572 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.283 local terms energy: -154.979819 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.893 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: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -539.826493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.220960 (E_RNA) where: Base-Base interactions energy: -385.347 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.000 local terms energy: -154.873083 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -48.036 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: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -529.468524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.137504 (E_RNA) where: Base-Base interactions energy: -379.258 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.134 local terms energy: -150.887047 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -525.215785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.215785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575473 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.386 local terms energy: -149.425037 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -508.435778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.435778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836264 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.156 local terms energy: -131.987898 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -44.847 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -473.150514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.210144 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -135.267 Base-Backbone interact. energy: 1.693 local terms energy: -119.666036 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -478.504314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.504314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.079107 (E_RNA) where: Base-Base interactions energy: -355.099 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.080 local terms energy: -125.446274 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -564.629740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.870698 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.150 local terms energy: -166.755071 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -559.954537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.954537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.467098 (E_RNA) where: Base-Base interactions energy: -399.456 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.009374 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -553.368231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542453 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.056 local terms energy: -152.903530 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -540.203571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.203571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.510568 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.019 local terms energy: -152.151795 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -537.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078741 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.011 local terms energy: -148.881167 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.285 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -530.951625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427966 (E_RNA) where: Base-Base interactions energy: -393.859 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.132 local terms energy: -137.437061 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -529.476401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.476401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.512610 (E_RNA) where: Base-Base interactions energy: -370.199 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.463 local terms energy: -161.114653 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -503.367098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.367098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.907292 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.487 local terms energy: -142.240827 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -41.257 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: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -505.605482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.605482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.345635 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -148.433 Base-Backbone interact. energy: -0.734 local terms energy: -134.016116 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -456.109309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.109309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.688622 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.663 local terms energy: -112.009576 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -39.306 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: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -568.122219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565160 (E_RNA) where: Base-Base interactions energy: -400.734 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.012 local terms energy: -167.819638 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -561.320755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.320755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.568089 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.041 local terms energy: -159.612968 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.247 (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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -559.961280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349050 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.018 local terms energy: -162.180395 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -48.219 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -542.297537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467792 (E_RNA) where: Base-Base interactions energy: -379.732 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.005 local terms energy: -162.730795 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -535.586874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.833189 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.004 local terms energy: -153.490618 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -49.787 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: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -527.425511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.425511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806724 (E_RNA) where: Base-Base interactions energy: -384.860 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.195 local terms energy: -142.751268 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -48.576 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -511.252474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.252474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729183 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -139.471 Base-Backbone interact. energy: 0.602 local terms energy: -143.923564 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -44.757 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -523.963160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.963160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481816 (E_RNA) where: Base-Base interactions energy: -375.454 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.294 local terms energy: -150.073084 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -515.769915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.421835 (E_RNA) where: Base-Base interactions energy: -376.911 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.818 local terms energy: -139.692675 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.652 (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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -468.203459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.688995 (E_RNA) where: Base-Base interactions energy: -348.108 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.012 local terms energy: -122.569584 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -566.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869260 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.005 local terms energy: -162.527899 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -556.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773004 (E_RNA) where: Base-Base interactions energy: -401.213 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.576 local terms energy: -154.983698 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -48.969 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -560.890812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.228645 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.246 local terms energy: -163.306491 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -553.765292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889103 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.003 local terms energy: -153.423372 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -545.036953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.036953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360772 (E_RNA) where: Base-Base interactions energy: -397.136 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.003 local terms energy: -148.222019 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.690 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -522.354047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635876 (E_RNA) where: Base-Base interactions energy: -374.648 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.008 local terms energy: -147.979432 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.572 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -528.731703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587028 (E_RNA) where: Base-Base interactions energy: -386.164 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.004 local terms energy: -143.745948 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -46.072 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -524.789397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993388 (E_RNA) where: Base-Base interactions energy: -380.660 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.007 local terms energy: -144.326406 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -45.105 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: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -511.267790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.267790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.599017 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.093 local terms energy: -140.202097 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -45.028 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -475.709055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.670252 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.759 local terms energy: -123.990765 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -579.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421912 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.004 local terms energy: -170.834013 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.295 (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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -558.222229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.399084 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.576 local terms energy: -157.100548 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -47.500 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -545.670150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.670150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.306067 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.002 local terms energy: -147.171003 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -541.180644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.357069 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -154.677 Base-Backbone interact. energy: -0.297 local terms energy: -149.953623 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.610 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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -538.742876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.742876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980216 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.010 local terms energy: -144.573689 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -46.251 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -527.388403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738202 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -147.442 Base-Backbone interact. energy: -0.005 local terms energy: -143.715230 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -526.323594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.323594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639687 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.005 local terms energy: -145.699549 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -519.151068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.151068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.624178 (E_RNA) where: Base-Base interactions energy: -378.276 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.001 local terms energy: -141.583467 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -504.375454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.817277 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -143.651 Base-Backbone interact. energy: -0.008 local terms energy: -140.423654 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -44.045 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -475.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.637992 (E_RNA) where: Base-Base interactions energy: -343.624 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.142 local terms energy: -132.908994 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -568.342988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615053 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.312 local terms energy: -166.529971 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.376 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -560.328895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398498 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.001 local terms energy: -162.317075 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -45.445 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: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -549.657497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.657497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785597 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.094 local terms energy: -154.410982 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.125 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.871164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.017401 (E_RNA) where: Base-Base interactions energy: -399.179 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.010 local terms energy: -150.199903 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -549.369638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.521883 (E_RNA) where: Base-Base interactions energy: -390.914 where: short stacking energy: -153.772 Base-Backbone interact. energy: -0.004 local terms energy: -158.603601 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -45.404 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -533.295993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.717376 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -147.810 Base-Backbone interact. energy: -0.006 local terms energy: -148.136502 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.374 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: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.450765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.450765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.783782 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.015 local terms energy: -141.686457 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -507.229852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.229852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569481 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.003 local terms energy: -140.263536 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -473.583004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.583004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933824 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -130.173 Base-Backbone interact. energy: 0.194 local terms energy: -129.751847 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -40.529 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: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -490.255170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.255170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.836415 (E_RNA) where: Base-Base interactions energy: -363.020 where: short stacking energy: -135.761 Base-Backbone interact. energy: 0.273 local terms energy: -128.089988 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -554.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252639 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -153.546 Base-Backbone interact. energy: 0.209 local terms energy: -160.806078 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -561.962342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.962342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194154 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.616 local terms energy: -163.980425 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -50.769 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: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -551.973433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250965 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.049 local terms energy: -154.573232 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -546.857960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.857960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.102062 (E_RNA) where: Base-Base interactions energy: -396.791 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.001 local terms energy: -150.310517 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -536.189665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.189665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721408 (E_RNA) where: Base-Base interactions energy: -375.698 where: short stacking energy: -143.417 Base-Backbone interact. energy: -0.008 local terms energy: -161.031816 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -535.972733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.616003 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -150.247 Base-Backbone interact. energy: 0.520 local terms energy: -151.891353 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -534.135862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331976 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.487 local terms energy: -144.409609 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -533.527241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.527241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.790363 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -147.731 Base-Backbone interact. energy: -0.001 local terms energy: -148.860550 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.517 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -470.792845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.185892 (E_RNA) where: Base-Base interactions energy: -349.620 where: short stacking energy: -130.922 Base-Backbone interact. energy: -0.398 local terms energy: -122.168081 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -491.917722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.021014 (E_RNA) where: Base-Base interactions energy: -357.491 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.006 local terms energy: -135.524190 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -562.157474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.157474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286594 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.593 local terms energy: -157.011960 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -565.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823572 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.083 local terms energy: -154.264856 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -541.853945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.853945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.190173 (E_RNA) where: Base-Base interactions energy: -389.961 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.341 local terms energy: -151.887975 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.339 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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -555.968413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128232 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.002 local terms energy: -152.530973 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.600675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.600675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898934 (E_RNA) where: Base-Base interactions energy: -392.060 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.646 local terms energy: -155.193228 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -530.457824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.595348 (E_RNA) where: Base-Base interactions energy: -382.398 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.010 local terms energy: -149.964127 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -528.293301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871284 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.001 local terms energy: -140.115621 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -510.874192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.874192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176732 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.168 local terms energy: -126.260970 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -475.152901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.433389 (E_RNA) where: Base-Base interactions energy: -349.318 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.098 local terms energy: -126.016909 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -32.287 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -490.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.754678 (E_RNA) where: Base-Base interactions energy: -356.269 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.478 local terms energy: -135.243995 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -572.278422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.578978 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.486 local terms energy: -172.912197 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -48.627 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: 455 Temperature: 0.950000 Total energy: -567.023674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273703 (E_RNA) where: Base-Base interactions energy: -402.691 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.000 local terms energy: -164.582954 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -552.347844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660584 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.001 local terms energy: -150.580282 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.552 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -553.137939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.392510 (E_RNA) where: Base-Base interactions energy: -398.184 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.016 local terms energy: -155.975536 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -540.814231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.814231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559085 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.006 local terms energy: -155.478150 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.996 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -535.458361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.458361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.161839 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -153.976 Base-Backbone interact. energy: -0.010 local terms energy: -153.150379 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -45.224 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -521.389978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.389978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.695015 (E_RNA) where: Base-Base interactions energy: -378.739 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.016 local terms energy: -143.345558 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -477.078282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.078282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.368546 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.009 local terms energy: -131.996194 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.728 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: 455 Temperature: 1.300000 Total energy: -508.874500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.874500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.131191 (E_RNA) where: Base-Base interactions energy: -384.941 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.551 local terms energy: -123.638742 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -44.181 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: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -490.094064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.094064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.445434 (E_RNA) where: Base-Base interactions energy: -363.262 where: short stacking energy: -133.343 Base-Backbone interact. energy: -0.242 local terms energy: -126.941465 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -40.316 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: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -568.571484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960950 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.002 local terms energy: -163.587067 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -561.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722591 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.514 local terms energy: -158.563390 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.612 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -550.889879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.889879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.217112 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.044 local terms energy: -162.326192 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -543.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678909 (E_RNA) where: Base-Base interactions energy: -395.229 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.032 local terms energy: -148.417221 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -547.106567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.331505 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.411 local terms energy: -162.698061 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -528.682524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.682524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.132310 (E_RNA) where: Base-Base interactions energy: -380.761 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.001 local terms energy: -148.371052 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -43.994 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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -531.351142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.550223 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.239 local terms energy: -143.622548 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -482.226805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.226805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.914944 (E_RNA) where: Base-Base interactions energy: -356.548 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.242 local terms energy: -126.124832 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -39.839 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -505.786060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.786060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130089 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -141.746 Base-Backbone interact. energy: 1.007 local terms energy: -137.169840 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -484.569560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.569560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719542 (E_RNA) where: Base-Base interactions energy: -358.071 where: short stacking energy: -139.968 Base-Backbone interact. energy: -0.381 local terms energy: -127.267611 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -564.736234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983618 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.162 local terms energy: -164.956525 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.882 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -556.346912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568678 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.002 local terms energy: -155.382146 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -539.077603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276739 (E_RNA) where: Base-Base interactions energy: -387.254 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.170 local terms energy: -151.852484 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -535.847412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195253 (E_RNA) where: Base-Base interactions energy: -388.029 where: short stacking energy: -154.602 Base-Backbone interact. energy: -0.003 local terms energy: -148.163439 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -551.380756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558667 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.021 local terms energy: -154.831440 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -47.728 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -531.776764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.444653 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.006 local terms energy: -151.790248 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -519.122843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.122843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.208073 (E_RNA) where: Base-Base interactions energy: -378.515 where: short stacking energy: -145.312 Base-Backbone interact. energy: -0.156 local terms energy: -140.536468 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -43.475 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: 457 Temperature: 1.250000 Total energy: -501.812741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.227666 (E_RNA) where: Base-Base interactions energy: -372.341 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.006 local terms energy: -129.957608 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -458.775365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.775365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.224469 (E_RNA) where: Base-Base interactions energy: -339.893 where: short stacking energy: -128.542 Base-Backbone interact. energy: 0.505 local terms energy: -120.837043 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -490.293182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.293182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666736 (E_RNA) where: Base-Base interactions energy: -374.345 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.007 local terms energy: -117.535900 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.410685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.410685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.831591 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.006 local terms energy: -162.253967 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -565.054726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352030 (E_RNA) where: Base-Base interactions energy: -410.130 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.002 local terms energy: -155.271496 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -549.800826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.832114 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.176 local terms energy: -152.241878 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -47.322 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -532.496010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.496010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.586132 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -147.218 Base-Backbone interact. energy: -0.128 local terms energy: -164.316542 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -535.203841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.203841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.577536 (E_RNA) where: Base-Base interactions energy: -388.985 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.550 local terms energy: -146.042224 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -44.710 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -537.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.012535 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.339 local terms energy: -144.879836 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -528.557743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.851702 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.000 local terms energy: -143.200901 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.210 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: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -487.979758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.979758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.605507 (E_RNA) where: Base-Base interactions energy: -358.192 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.243 local terms energy: -130.170410 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -499.598594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.598594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.144558 (E_RNA) where: Base-Base interactions energy: -358.446 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.363 local terms energy: -141.783316 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -458.027533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.027533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.076509 (E_RNA) where: Base-Base interactions energy: -345.197 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.873 local terms energy: -113.006405 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -572.531988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.180230 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.005 local terms energy: -164.156447 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -557.766569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052987 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.000 local terms energy: -165.670773 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -552.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143503 (E_RNA) where: Base-Base interactions energy: -389.080 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.123 local terms energy: -163.940262 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.169 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -547.181432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330885 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.191 local terms energy: -156.966718 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -535.074261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171633 (E_RNA) where: Base-Base interactions energy: -392.578 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.446 local terms energy: -142.147752 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -530.620474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.695567 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.650 local terms energy: -137.294626 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -45.696 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -519.412787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.658387 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -139.884 Base-Backbone interact. energy: -0.135 local terms energy: -142.762602 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -502.892276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.892276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740501 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -148.111 Base-Backbone interact. energy: -0.132 local terms energy: -138.995290 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -495.505375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.505375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.779718 (E_RNA) where: Base-Base interactions energy: -359.912 where: short stacking energy: -141.525 Base-Backbone interact. energy: 0.283 local terms energy: -136.150164 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -454.067485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.067485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.351881 (E_RNA) where: Base-Base interactions energy: -336.442 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.009 local terms energy: -118.900838 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 1.284 (S_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: 460 Temperature: 0.900000 Total energy: -569.154140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567890 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.258 local terms energy: -167.005837 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -555.000141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.000141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273743 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.026 local terms energy: -154.325782 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -546.323181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.517178 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -155.166 Base-Backbone interact. energy: 0.459 local terms energy: -150.018048 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.194 (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: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -544.380673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789854 (E_RNA) where: Base-Base interactions energy: -391.304 where: short stacking energy: -159.380 Base-Backbone interact. energy: -0.004 local terms energy: -153.482336 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.460 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: 460 Temperature: 1.100000 Total energy: -538.157760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.157760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466204 (E_RNA) where: Base-Base interactions energy: -391.495 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.011 local terms energy: -146.959791 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -540.919848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.919848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142930 (E_RNA) where: Base-Base interactions energy: -396.863 where: short stacking energy: -154.935 Base-Backbone interact. energy: -0.001 local terms energy: -144.279215 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.962 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -511.079039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.207239 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.010 local terms energy: -147.746238 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -487.934312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.934312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114848 (E_RNA) where: Base-Base interactions energy: -371.379 where: short stacking energy: -140.181 Base-Backbone interact. energy: -0.132 local terms energy: -116.603692 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -39.739 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: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -493.597884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.597884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.811830 (E_RNA) where: Base-Base interactions energy: -368.869 where: short stacking energy: -144.399 Base-Backbone interact. energy: 1.028 local terms energy: -125.971740 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -42.069 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -461.294373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.294373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.011806 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -130.437 Base-Backbone interact. energy: 0.788 local terms energy: -115.350936 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -32.460 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -575.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699054 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.002 local terms energy: -171.420325 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.743064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.981116 (E_RNA) where: Base-Base interactions energy: -404.768 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.292 local terms energy: -163.920443 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -541.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289882 (E_RNA) where: Base-Base interactions energy: -386.376 where: short stacking energy: -150.694 Base-Backbone interact. energy: 0.514 local terms energy: -156.531479 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -543.368964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713602 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -153.088 Base-Backbone interact. energy: -0.229 local terms energy: -152.790940 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -47.688 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: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -545.969240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.969240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.202423 (E_RNA) where: Base-Base interactions energy: -390.650 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.152 local terms energy: -155.400369 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -519.510619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.718118 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.003 local terms energy: -145.823806 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -525.398891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.398891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.835978 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.042 local terms energy: -149.568793 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -46.032 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -508.818621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.818621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.630316 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -138.672 Base-Backbone interact. energy: -0.670 local terms energy: -145.263328 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -40.905 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: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -495.905568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.905568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195926 (E_RNA) where: Base-Base interactions energy: -365.570 where: short stacking energy: -138.067 Base-Backbone interact. energy: -0.591 local terms energy: -130.034018 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -475.590298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.512970 (E_RNA) where: Base-Base interactions energy: -345.987 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.117 local terms energy: -131.408129 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -568.131156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474205 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.631992 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.585 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: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -558.582436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675722 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -150.730 Base-Backbone interact. energy: -0.008 local terms energy: -159.369343 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -46.685 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -557.299672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.492976 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -158.653 Base-Backbone interact. energy: -1.045 local terms energy: -159.493174 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.564 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -528.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.180917 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.706 local terms energy: -150.418546 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -541.517168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.517168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.773616 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.003 local terms energy: -154.239076 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -45.876 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: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -535.684104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.970532 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.020 local terms energy: -144.451414 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -533.855731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.855731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354749 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -150.762 Base-Backbone interact. energy: 0.558 local terms energy: -151.016121 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -44.970 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -502.015794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.015794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.880517 (E_RNA) where: Base-Base interactions energy: -358.488 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.010 local terms energy: -144.382561 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -459.876043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.876043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.881437 (E_RNA) where: Base-Base interactions energy: -344.797 where: short stacking energy: -122.981 Base-Backbone interact. energy: 0.106 local terms energy: -116.190125 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -481.613986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.386995 (E_RNA) where: Base-Base interactions energy: -349.100 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.099 local terms energy: -133.486943 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -563.677658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867262 (E_RNA) where: Base-Base interactions energy: -411.148 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.717960 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -569.994269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016541 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.035 local terms energy: -162.053065 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -555.797639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.797639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171488 (E_RNA) where: Base-Base interactions energy: -391.664 where: short stacking energy: -154.119 Base-Backbone interact. energy: -0.008 local terms energy: -164.498896 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -542.484940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.484940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.699937 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.086 local terms energy: -154.490440 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -48.276 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -534.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.234001 (E_RNA) where: Base-Base interactions energy: -390.465 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.009 local terms energy: -144.720906 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -536.267290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802221 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.010 local terms energy: -152.452314 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -525.201432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.427340 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.019 local terms energy: -143.084882 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -477.237181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874252 (E_RNA) where: Base-Base interactions energy: -344.753 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.166 local terms energy: -132.955797 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -504.161390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.161390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841107 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -144.081 Base-Backbone interact. energy: -0.123 local terms energy: -134.295387 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -42.086 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -490.163959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.452873 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -146.470 Base-Backbone interact. energy: 2.137 local terms energy: -112.883507 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -12.017 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -40.952 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: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -560.528794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.670264 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.009 local terms energy: -151.171992 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.171 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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -562.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.395364 (E_RNA) where: Base-Base interactions energy: -399.867 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.003 local terms energy: -162.525548 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -560.066355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.066355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.160020 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.020 local terms energy: -160.868572 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.094 (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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -536.892284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.310819 (E_RNA) where: Base-Base interactions energy: -383.340 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.199 local terms energy: -153.772211 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -532.494335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.494335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.818657 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.032 local terms energy: -145.406646 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -535.470423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.470423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159219 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.048 local terms energy: -152.996280 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -528.854338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.854338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915328 (E_RNA) where: Base-Base interactions energy: -378.456 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.066 local terms energy: -150.518071 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -459.700035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.136230 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.447 local terms energy: -114.790397 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -505.306273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.373335 (E_RNA) where: Base-Base interactions energy: -370.764 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.141 local terms energy: -135.467774 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -478.805875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.805875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537938 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.044 local terms energy: -123.298456 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -43.487 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: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -573.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136404 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.036 local terms energy: -174.731271 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -47.486 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: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -567.061490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125682 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.002 local terms energy: -165.058522 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -52.347 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -553.911665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.911665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.118575 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.001 local terms energy: -156.351146 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -557.548175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.548175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792449 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.124 local terms energy: -151.555096 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -542.809546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.809546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071821 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.160 local terms energy: -153.104515 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.169 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: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -528.405801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.405801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043777 (E_RNA) where: Base-Base interactions energy: -379.138 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.001 local terms energy: -150.179483 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -526.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.496107 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.246 local terms energy: -138.315427 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -521.743229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.012226 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -147.216 Base-Backbone interact. energy: 2.869 local terms energy: -141.030492 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -462.509438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.509438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.695502 (E_RNA) where: Base-Base interactions energy: -342.118 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.479 local terms energy: -121.098745 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.186 (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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -479.362270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.362270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.560354 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -130.121 Base-Backbone interact. energy: -0.231 local terms energy: -128.128060 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -571.373009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601629 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.152 local terms energy: -166.560428 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -560.597714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.597714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722751 (E_RNA) where: Base-Base interactions energy: -404.455 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.289 local terms energy: -157.456246 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -538.400175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.804379 (E_RNA) where: Base-Base interactions energy: -389.074 where: short stacking energy: -148.454 Base-Backbone interact. energy: 1.286 local terms energy: -151.016416 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -39.957 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: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -539.762113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.762113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.892572 (E_RNA) where: Base-Base interactions energy: -388.119 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.576 local terms energy: -151.197312 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -539.476000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.476000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.848098 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.007 local terms energy: -153.772275 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -525.861652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.861652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.917912 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -151.784 Base-Backbone interact. energy: 0.106 local terms energy: -142.769191 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -46.021 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: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -541.273434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465751 (E_RNA) where: Base-Base interactions energy: -394.427 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.089 local terms energy: -147.360882 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -516.072682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.072682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434480 (E_RNA) where: Base-Base interactions energy: -380.033 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.146 local terms energy: -136.313446 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -502.192355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.192355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.472172 (E_RNA) where: Base-Base interactions energy: -363.031 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.067 local terms energy: -139.374306 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -42.922 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -466.579534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.579534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238035 (E_RNA) where: Base-Base interactions energy: -350.595 where: short stacking energy: -126.307 Base-Backbone interact. energy: 2.221 local terms energy: -119.855617 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.450 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -578.310686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.310686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494549 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.001 local terms energy: -169.584998 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.746 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: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -557.744031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.744031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861904 (E_RNA) where: Base-Base interactions energy: -398.259 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.002 local terms energy: -159.746730 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -549.526380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799295 (E_RNA) where: Base-Base interactions energy: -394.904 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.044 local terms energy: -154.851380 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -560.052775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.052775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228075 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.577 local terms energy: -150.326401 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.761 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: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -534.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.948868 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.003 local terms energy: -141.427973 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -546.240005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.240005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733748 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.009 local terms energy: -151.082241 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -44.595 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: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -511.638892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.638892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.427709 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -144.781 Base-Backbone interact. energy: 1.335 local terms energy: -142.750014 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -512.805700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.319505 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.005 local terms energy: -141.137029 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -48.331 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -506.623218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.623218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.157658 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -131.248 Base-Backbone interact. energy: -0.437 local terms energy: -134.872986 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.620 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -441.680612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.680612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715157 (E_RNA) where: Base-Base interactions energy: -333.550 where: short stacking energy: -123.233 Base-Backbone interact. energy: 1.545 local terms energy: -111.709628 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -565.025442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.025442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402707 (E_RNA) where: Base-Base interactions energy: -406.199 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.049 local terms energy: -159.154246 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -550.719424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252219 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.386 local terms energy: -160.958449 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -547.167904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.385336 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -151.535 Base-Backbone interact. energy: -0.002 local terms energy: -154.903904 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -532.982129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.278221 (E_RNA) where: Base-Base interactions energy: -376.337 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.217 local terms energy: -161.414680 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -529.388031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584473 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.012 local terms energy: -143.809427 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -46.390 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: 468 Temperature: 1.150000 Total energy: -535.201025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033868 (E_RNA) where: Base-Base interactions energy: -384.798 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.003 local terms energy: -151.232756 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -512.131706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.131706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378110 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -146.334 Base-Backbone interact. energy: 0.049 local terms energy: -128.424793 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -516.617312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.745125 (E_RNA) where: Base-Base interactions energy: -373.268 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.248 local terms energy: -143.334285 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -491.877433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.877433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.489067 (E_RNA) where: Base-Base interactions energy: -342.651 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.002 local terms energy: -150.925274 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -430.739981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.739981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.065339 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -120.900 Base-Backbone interact. energy: 2.384 local terms energy: -118.725808 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -578.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.108513 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.001 local terms energy: -169.621761 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -550.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987093 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.003 local terms energy: -158.763729 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -544.530742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.699433 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.189 local terms energy: -153.420777 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.309 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: 469 Temperature: 1.050000 Total energy: -537.624235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.624235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774151 (E_RNA) where: Base-Base interactions energy: -387.770 where: short stacking energy: -146.237 Base-Backbone interact. energy: 0.159 local terms energy: -150.163323 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -46.851 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: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -533.203534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.203534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368733 (E_RNA) where: Base-Base interactions energy: -379.283 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.002 local terms energy: -155.031221 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -530.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.382824 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.576 local terms energy: -148.578863 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -516.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.632841 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.249 local terms energy: -148.062535 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -511.013173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.161018 (E_RNA) where: Base-Base interactions energy: -373.389 where: short stacking energy: -147.364 Base-Backbone interact. energy: -0.720 local terms energy: -139.206784 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.733353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.733353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.043429 (E_RNA) where: Base-Base interactions energy: -375.569 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.010 local terms energy: -135.816272 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -427.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.144067 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -114.997 Base-Backbone interact. energy: 1.256 local terms energy: -124.618719 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -558.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814668 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -158.257 Base-Backbone interact. energy: 0.042 local terms energy: -159.451415 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.388 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: 470 Temperature: 0.950000 Total energy: -561.564166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.564166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686840 (E_RNA) where: Base-Base interactions energy: -400.906 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.165 local terms energy: -160.615718 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -551.531457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.836766 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.028 local terms energy: -153.714246 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -541.039066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.039066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.519675 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.069 local terms energy: -149.863093 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -537.942631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.942631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.122742 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.027 local terms energy: -146.970060 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -531.701050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.908881 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.015 local terms energy: -148.914054 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -529.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.923053 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.036 local terms energy: -158.127853 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -509.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148212 (E_RNA) where: Base-Base interactions energy: -370.863 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.007 local terms energy: -139.278206 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -45.096 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: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -505.996580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.357336 (E_RNA) where: Base-Base interactions energy: -363.691 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.220 local terms energy: -142.446933 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -44.955 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -422.631755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.631755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.775708 (E_RNA) where: Base-Base interactions energy: -315.690 where: short stacking energy: -107.125 Base-Backbone interact. energy: 4.251 local terms energy: -112.336358 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.595 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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -562.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.051356 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.288 local terms energy: -159.692634 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -564.857837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244553 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.144 local terms energy: -157.003910 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -549.264219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342995 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.578 local terms energy: -144.627935 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -48.254 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -544.147081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.147081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165210 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.283 local terms energy: -147.078865 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -532.491859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.763168 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.091 local terms energy: -142.873914 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -41.140 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: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -529.424160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.424160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.757597 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.082 local terms energy: -152.025856 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -524.258938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654681 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.511 local terms energy: -140.110659 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -505.024097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.024097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.410818 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.641 local terms energy: -136.028223 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -502.161647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.161647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416010 (E_RNA) where: Base-Base interactions energy: -361.054 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.001 local terms energy: -141.361017 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -41.758 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: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -429.605979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.605979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.737797 (E_RNA) where: Base-Base interactions energy: -328.684 where: short stacking energy: -120.845 Base-Backbone interact. energy: 5.971 local terms energy: -109.024530 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -568.921876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289468 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.004 local terms energy: -163.616171 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -52.229 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: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -562.962965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195167 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.008 local terms energy: -168.506580 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.232 (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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -548.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.966963 (E_RNA) where: Base-Base interactions energy: -393.404 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.002 local terms energy: -155.560669 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.748 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -545.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.743518 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -153.615 Base-Backbone interact. energy: -0.001 local terms energy: -154.351344 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -527.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394319 (E_RNA) where: Base-Base interactions energy: -372.131 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.194 local terms energy: -155.068846 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -44.660 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: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -526.816091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.816091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.908833 (E_RNA) where: Base-Base interactions energy: -362.239 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.648 local terms energy: -164.022059 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -521.788793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.555696 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.011 local terms energy: -146.887656 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -48.645 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -522.062205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.062205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593899 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.028 local terms energy: -139.635169 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -44.378 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: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -512.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.230998 (E_RNA) where: Base-Base interactions energy: -374.868 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.572 local terms energy: -137.790836 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -45.074 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: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -439.532171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.532171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.615988 (E_RNA) where: Base-Base interactions energy: -337.832 where: short stacking energy: -126.367 Base-Backbone interact. energy: -1.461 local terms energy: -101.322996 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -572.665897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875016 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.004 local terms energy: -167.276055 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.653 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: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -554.288187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.288187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974649 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -156.372 Base-Backbone interact. energy: 1.034 local terms energy: -157.471860 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -557.648605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803105 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.975435 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -543.834333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.834333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075280 (E_RNA) where: Base-Base interactions energy: -392.192 where: short stacking energy: -153.639 Base-Backbone interact. energy: -0.018 local terms energy: -152.065750 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.241 (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: 473 Temperature: 1.100000 Total energy: -538.598076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.598076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988140 (E_RNA) where: Base-Base interactions energy: -389.473 where: short stacking energy: -148.350 Base-Backbone interact. energy: -0.089 local terms energy: -149.426640 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -530.706904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.286014 (E_RNA) where: Base-Base interactions energy: -376.335 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.626 local terms energy: -154.324602 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -529.774541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.055682 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -149.278 Base-Backbone interact. energy: -0.004 local terms energy: -154.853122 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -519.865180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017011 (E_RNA) where: Base-Base interactions energy: -376.235 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.002 local terms energy: -143.780535 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -48.461 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -511.051363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.051363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469050 (E_RNA) where: Base-Base interactions energy: -366.560 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.658 local terms energy: -144.250535 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -47.355 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -427.614800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.614800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589877 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -114.683 Base-Backbone interact. energy: 6.137 local terms energy: -114.346433 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 4.975 (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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -567.080608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.492912 (E_RNA) where: Base-Base interactions energy: -401.746 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.002 local terms energy: -165.744925 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.415 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -552.113981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.268205 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.125 local terms energy: -153.085909 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -545.128969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.128969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575182 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.027 local terms energy: -153.113167 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -43.431 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -549.806681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.913119 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.245 local terms energy: -151.606473 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -534.442168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.853244 (E_RNA) where: Base-Base interactions energy: -377.567 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.093 local terms energy: -157.193546 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -46.009 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -518.792433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.792433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.067541 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -150.006 Base-Backbone interact. energy: -1.105 local terms energy: -140.613930 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -42.777 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: 474 Temperature: 1.200000 Total energy: -528.591550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095628 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -149.653 Base-Backbone interact. energy: -0.159 local terms energy: -149.006213 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -46.364 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: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -512.632716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.632716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997121 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -141.884 Base-Backbone interact. energy: 0.318 local terms energy: -138.197499 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -502.233704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.233704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.620431 (E_RNA) where: Base-Base interactions energy: -359.800 where: short stacking energy: -139.243 Base-Backbone interact. energy: -0.075 local terms energy: -142.744725 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -44.220 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -409.675141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.675141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.079108 (E_RNA) where: Base-Base interactions energy: -299.086 where: short stacking energy: -105.172 Base-Backbone interact. energy: 1.871 local terms energy: -114.864559 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -575.096324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.096324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.861580 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.122 local terms energy: -169.540643 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -553.680042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.680042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.877597 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -154.329132 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -50.089 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -550.197957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302335 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -155.841 Base-Backbone interact. energy: 0.368 local terms energy: -152.934081 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -548.313953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.313953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.493467 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.007 local terms energy: -158.122346 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -534.924311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.924311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.317523 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.003 local terms energy: -150.758028 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -546.058526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.058526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.280634 (E_RNA) where: Base-Base interactions energy: -387.565 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.001 local terms energy: -158.714507 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -514.316440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778921 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.058 local terms energy: -131.331966 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -498.592770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.592770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881278 (E_RNA) where: Base-Base interactions energy: -362.147 where: short stacking energy: -133.975 Base-Backbone interact. energy: 0.502 local terms energy: -139.498474 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -503.628768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.853099 (E_RNA) where: Base-Base interactions energy: -372.157 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.164 local terms energy: -131.532154 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -44.233 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: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -371.971297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.971297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072653 (E_RNA) where: Base-Base interactions energy: -283.001 where: short stacking energy: -100.898 Base-Backbone interact. energy: 0.713 local terms energy: -95.784636 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -567.563424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.563424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948371 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.000 local terms energy: -160.738979 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -569.680880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866593 (E_RNA) where: Base-Base interactions energy: -409.003 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.042 local terms energy: -160.820941 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -549.830026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.021745 (E_RNA) where: Base-Base interactions energy: -395.333 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.002 local terms energy: -154.687486 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -546.172684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.172684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467701 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.040 local terms energy: -157.522004 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -45.022 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -522.240991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.240991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810575 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.045 local terms energy: -145.484103 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -545.121176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402937 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.028 local terms energy: -160.101996 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.339 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -520.496595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.496595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.899504 (E_RNA) where: Base-Base interactions energy: -376.965 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.221 local terms energy: -143.713272 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -44.799 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -506.218739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.416587 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -144.708 Base-Backbone interact. energy: -0.542 local terms energy: -134.018237 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -495.564823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.564823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.795350 (E_RNA) where: Base-Base interactions energy: -354.588 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.077 local terms energy: -141.848266 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -387.843848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.843848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903551 (E_RNA) where: Base-Base interactions energy: -276.331 where: short stacking energy: -112.141 Base-Backbone interact. energy: -1.034 local terms energy: -121.538453 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 11.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -576.171437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528764 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.333 local terms energy: -167.225298 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -557.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002225 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.016 local terms energy: -162.635382 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -551.725957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.159438 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -157.245 Base-Backbone interact. energy: -0.005 local terms energy: -151.845200 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -548.342893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417452 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.003 local terms energy: -153.880729 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -535.702644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.702644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482611 (E_RNA) where: Base-Base interactions energy: -379.293 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.226 local terms energy: -157.063857 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -539.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.599007 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.001 local terms energy: -143.313199 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -522.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.761956 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.293 local terms energy: -144.314905 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.079 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: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -504.793075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.793075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.301482 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.035 local terms energy: -137.480863 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -512.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301626 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.012 local terms energy: -142.661533 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -391.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.687181 (E_RNA) where: Base-Base interactions energy: -299.768 where: short stacking energy: -103.894 Base-Backbone interact. energy: 2.745 local terms energy: -104.947897 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -566.331081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423685 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -161.478515 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -562.215471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721013 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.240 local terms energy: -157.368403 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.267 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: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -551.577969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.577969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.853634 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.005 local terms energy: -152.315736 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -546.641677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041579 (E_RNA) where: Base-Base interactions energy: -386.324 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.005 local terms energy: -160.712658 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -48.483 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -543.011597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144236 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.058 local terms energy: -154.318776 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -524.937270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.734892 (E_RNA) where: Base-Base interactions energy: -367.817 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.190 local terms energy: -157.989107 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -524.648909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004811 (E_RNA) where: Base-Base interactions energy: -375.875 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.006 local terms energy: -149.123087 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -511.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.328848 (E_RNA) where: Base-Base interactions energy: -378.990 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.025 local terms energy: -133.758359 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -505.213688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.336477 (E_RNA) where: Base-Base interactions energy: -361.643 where: short stacking energy: -138.235 Base-Backbone interact. energy: -0.164 local terms energy: -143.528879 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -41.789 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -386.241701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.241701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.024799 (E_RNA) where: Base-Base interactions energy: -285.752 where: short stacking energy: -114.267 Base-Backbone interact. energy: 0.640 local terms energy: -110.307857 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -576.825131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.825131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.918639 (E_RNA) where: Base-Base interactions energy: -414.732 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.185303 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -569.204164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323137 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -167.241723 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -46.365 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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -561.343354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.343354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820347 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.124 local terms energy: -160.482562 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -546.928969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.928969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.194715 (E_RNA) where: Base-Base interactions energy: -388.054 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.026 local terms energy: -159.114695 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.439 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -536.562804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996488 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.133 local terms energy: -144.136281 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -41.935 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -525.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065795 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -146.418 Base-Backbone interact. energy: -0.060 local terms energy: -147.804691 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -43.359 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: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -520.822374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.316327 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -145.409 Base-Backbone interact. energy: -0.002 local terms energy: -155.195135 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -510.373151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335886 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.080 local terms energy: -138.006474 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -48.221 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -504.183819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507589 (E_RNA) where: Base-Base interactions energy: -368.768 where: short stacking energy: -137.705 Base-Backbone interact. energy: 2.887 local terms energy: -138.626931 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -45.279 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: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -376.245869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.245869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.880200 (E_RNA) where: Base-Base interactions energy: -274.845 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.730 local terms energy: -114.612470 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 13.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -567.518245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.706811 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.482 local terms energy: -166.310593 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -555.019659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.186274 (E_RNA) where: Base-Base interactions energy: -400.563 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.097 local terms energy: -154.527101 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -46.762 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -542.490839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.490839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640839 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.004 local terms energy: -147.908220 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -544.746846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816928 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -154.463 Base-Backbone interact. energy: 1.149 local terms energy: -152.122529 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -535.975926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.975926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.101731 (E_RNA) where: Base-Base interactions energy: -390.841 where: short stacking energy: -150.743 Base-Backbone interact. energy: 1.016 local terms energy: -146.276215 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -538.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.013813 (E_RNA) where: Base-Base interactions energy: -385.578 where: short stacking energy: -147.444 Base-Backbone interact. energy: -0.005 local terms energy: -153.430736 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -44.615 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: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -522.613328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728791 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.177 local terms energy: -145.584012 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -502.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.887822 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -140.561 Base-Backbone interact. energy: -0.217 local terms energy: -143.631901 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -492.076255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238462 (E_RNA) where: Base-Base interactions energy: -370.317 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.230 local terms energy: -121.690740 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -40.249 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -383.592557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.592557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.048397 (E_RNA) where: Base-Base interactions energy: -287.583 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.147 local terms energy: -101.318606 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -566.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.330305 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.010 local terms energy: -163.858328 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -562.672727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788610 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.239 local terms energy: -164.304809 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.265 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -548.603743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029713 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.179 local terms energy: -155.208213 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.426 (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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -551.616605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.618437 (E_RNA) where: Base-Base interactions energy: -399.525 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.051 local terms energy: -152.041887 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -534.908142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.030952 (E_RNA) where: Base-Base interactions energy: -392.286 where: short stacking energy: -157.228 Base-Backbone interact. energy: 0.916 local terms energy: -143.661167 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -45.168 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -533.917907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.261501 (E_RNA) where: Base-Base interactions energy: -396.139 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.002 local terms energy: -138.120207 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.471 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -536.195021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.195021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669864 (E_RNA) where: Base-Base interactions energy: -385.551 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.023 local terms energy: -151.095084 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -519.303793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.303793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.553982 (E_RNA) where: Base-Base interactions energy: -381.162 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.002 local terms energy: -138.389847 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -42.701 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -499.218667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.808421 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.009 local terms energy: -138.020782 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -402.051752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.051752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.114009 (E_RNA) where: Base-Base interactions energy: -304.954 where: short stacking energy: -111.604 Base-Backbone interact. energy: 2.107 local terms energy: -102.267194 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -574.259340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.355081 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.042 local terms energy: -165.055935 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -552.727606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.727606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.457742 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -155.654 Base-Backbone interact. energy: -0.001 local terms energy: -155.360797 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -535.410272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.410272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666276 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.106 local terms energy: -147.780580 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.656 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -535.286027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.524857 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.002 local terms energy: -145.517031 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -46.017 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: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -543.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183326 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.159 local terms energy: -158.160707 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.007 (S_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: 482 Temperature: 1.150000 Total energy: -525.102946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.102946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.208720 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.790 local terms energy: -148.566795 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -46.095 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -519.494427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.494427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150394 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.036 local terms energy: -142.272175 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -526.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039239 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.620 local terms energy: -138.700591 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -503.274653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.274653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984469 (E_RNA) where: Base-Base interactions energy: -371.799 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.024 local terms energy: -132.161089 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -41.810 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: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -404.772885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.772885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.167520 (E_RNA) where: Base-Base interactions energy: -294.103 where: short stacking energy: -116.589 Base-Backbone interact. energy: 0.311 local terms energy: -115.376347 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 4.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -564.321801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.321801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660638 (E_RNA) where: Base-Base interactions energy: -404.956 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.703995 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -565.121606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464217 (E_RNA) where: Base-Base interactions energy: -415.017 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -151.605299 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -541.259137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.259137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429857 (E_RNA) where: Base-Base interactions energy: -393.307 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.016 local terms energy: -148.106963 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -46.488 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -544.282837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.282837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579876 (E_RNA) where: Base-Base interactions energy: -396.349 where: short stacking energy: -152.747 Base-Backbone interact. energy: 0.825 local terms energy: -149.055849 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -531.537679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.891094 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.002 local terms energy: -140.328136 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -521.279443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410012 (E_RNA) where: Base-Base interactions energy: -371.257 where: short stacking energy: -138.060 Base-Backbone interact. energy: -0.126 local terms energy: -150.027786 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -524.936955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.177110 (E_RNA) where: Base-Base interactions energy: -390.825 where: short stacking energy: -148.098 Base-Backbone interact. energy: -0.005 local terms energy: -134.347601 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -526.069111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.069111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154278 (E_RNA) where: Base-Base interactions energy: -386.484 where: short stacking energy: -148.654 Base-Backbone interact. energy: -0.000 local terms energy: -139.669801 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -43.607 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -480.550482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.550482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.979747 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.215 local terms energy: -126.207637 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -43.839 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -410.101578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.101578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.151871 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -121.742 Base-Backbone interact. energy: 0.215 local terms energy: -111.261623 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -566.702943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.845896 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.000 local terms energy: -164.315545 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -51.193 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: 484 Temperature: 0.950000 Total energy: -560.389459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.389459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501472 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.123 local terms energy: -162.278153 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -551.280083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.280083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.423850 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -149.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.851836 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -535.671135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.275521 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.239 local terms energy: -153.068976 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -45.718 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -534.906615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.319296 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -146.360 Base-Backbone interact. energy: -0.290 local terms energy: -151.990257 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -522.598078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.598078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228625 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.022 local terms energy: -151.113751 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.000 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -523.747289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.747289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.070502 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.173 local terms energy: -147.041125 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -508.660518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.660518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126153 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.591 local terms energy: -134.239164 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -44.613 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: 5 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -502.286866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.596927 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.006 local terms energy: -127.704945 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -417.575412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.575412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.211339 (E_RNA) where: Base-Base interactions energy: -309.284 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.289 local terms energy: -110.342587 where: bonds (distance) C4'-P energy: -3.442 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -574.002767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.369613 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.172 local terms energy: -167.587818 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -51.388 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -550.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.001393 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -147.828 Base-Backbone interact. energy: -0.013 local terms energy: -159.744322 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -561.438647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815383 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.001 local terms energy: -159.851316 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -548.551499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.551499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572666 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.002 local terms energy: -152.536016 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -533.260561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582475 (E_RNA) where: Base-Base interactions energy: -375.993 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.046 local terms energy: -158.189080 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -516.975330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201244 (E_RNA) where: Base-Base interactions energy: -372.628 where: short stacking energy: -140.668 Base-Backbone interact. energy: -0.149 local terms energy: -144.424009 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -43.342 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: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -511.006675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.006675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.352319 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.020 local terms energy: -134.062678 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -495.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224204 (E_RNA) where: Base-Base interactions energy: -362.731 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.100 local terms energy: -133.724486 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -506.702079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.702079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.766846 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -143.334 Base-Backbone interact. energy: -0.007 local terms energy: -133.389577 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -40.841 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: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -449.561511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.561511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.854535 (E_RNA) where: Base-Base interactions energy: -322.746 where: short stacking energy: -138.117 Base-Backbone interact. energy: -0.385 local terms energy: -130.723792 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -576.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222143 (E_RNA) where: Base-Base interactions energy: -408.073 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.010 local terms energy: -168.379075 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -556.729898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.758112 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.003 local terms energy: -155.398302 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -560.106963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206544 (E_RNA) where: Base-Base interactions energy: -401.035 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.002 local terms energy: -159.169819 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -552.352513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.653398 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.002 local terms energy: -153.282304 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -535.566166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.984535 (E_RNA) where: Base-Base interactions energy: -377.353 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.059 local terms energy: -158.572103 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -46.967 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -523.156661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785940 (E_RNA) where: Base-Base interactions energy: -389.014 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.509 local terms energy: -138.012291 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -509.596593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.596593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.056940 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -148.565 Base-Backbone interact. energy: -0.061 local terms energy: -120.117808 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -43.597 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: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -508.177321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.177321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.419077 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -146.956 Base-Backbone interact. energy: 0.276 local terms energy: -128.296023 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -502.245953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.245953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508067 (E_RNA) where: Base-Base interactions energy: -361.909 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.591 local terms energy: -140.105238 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -485.072364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.072364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.179194 (E_RNA) where: Base-Base interactions energy: -356.405 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.100 local terms energy: -128.971772 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.107 (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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -577.475125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.475125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607210 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.292 local terms energy: -168.629717 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -562.002536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.149681 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.505 local terms energy: -156.839389 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -555.562249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.611775 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -157.697 Base-Backbone interact. energy: 1.834 local terms energy: -158.497014 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -546.943322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.943322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.777031 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.000 local terms energy: -156.515680 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -535.587491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739696 (E_RNA) where: Base-Base interactions energy: -389.874 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.006 local terms energy: -146.118177 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -518.158015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342382 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.009 local terms energy: -149.157228 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -520.133216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.133216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415261 (E_RNA) where: Base-Base interactions energy: -372.160 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.102 local terms energy: -148.153166 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.110 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -501.518061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074849 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.001 local terms energy: -134.997556 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -503.168470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.168470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462536 (E_RNA) where: Base-Base interactions energy: -362.981 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.066 local terms energy: -140.415722 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -48.096 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: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -499.968904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.330580 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -142.534 Base-Backbone interact. energy: 0.126 local terms energy: -135.321532 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -43.791 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -573.962728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.962728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999057 (E_RNA) where: Base-Base interactions energy: -412.216 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.018 local terms energy: -161.765305 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.474 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -555.535262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.094430 (E_RNA) where: Base-Base interactions energy: -393.968 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.002 local terms energy: -162.218221 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -555.627726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.627726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839246 (E_RNA) where: Base-Base interactions energy: -400.055 where: short stacking energy: -159.619 Base-Backbone interact. energy: -0.026 local terms energy: -155.758268 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -552.584981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.895682 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.000 local terms energy: -158.886307 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -539.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.933990 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.589 local terms energy: -161.820108 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -522.946731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.132102 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.293 local terms energy: -146.083313 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -527.767535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.767535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.565566 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.008 local terms energy: -137.006107 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -509.571010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823145 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.237 local terms energy: -145.026889 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -44.056 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -500.726805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120510 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -142.802 Base-Backbone interact. energy: -0.802 local terms energy: -131.479803 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -486.807894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.807894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.106885 (E_RNA) where: Base-Base interactions energy: -361.356 where: short stacking energy: -137.695 Base-Backbone interact. energy: -0.062 local terms energy: -126.586222 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -563.992295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.992295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.269335 (E_RNA) where: Base-Base interactions energy: -405.691 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.034 local terms energy: -158.569559 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -560.703788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.703788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114821 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.364 local terms energy: -166.666730 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -560.522221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840761 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.336 local terms energy: -162.976771 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -544.812192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.174779 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.016 local terms energy: -146.762584 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.045 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: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -539.480371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.689191 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.002 local terms energy: -152.856369 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.964 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -537.796811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.796811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036258 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -146.736 Base-Backbone interact. energy: -0.282 local terms energy: -148.775473 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.726 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: 489 Temperature: 1.200000 Total energy: -510.126851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.126851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.289857 (E_RNA) where: Base-Base interactions energy: -367.719 where: short stacking energy: -137.212 Base-Backbone interact. energy: 1.828 local terms energy: -144.512461 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -515.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.360971 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.002 local terms energy: -146.013154 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -44.170 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -507.531824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.531824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971785 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -138.057 Base-Backbone interact. energy: 0.196 local terms energy: -147.634393 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -498.148827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238665 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -136.920 Base-Backbone interact. energy: -0.233 local terms energy: -133.578051 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -566.499426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.499426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773691 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -155.178454 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -565.330628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.330628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614571 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.002 local terms energy: -157.721477 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -552.863442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313255 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.001 local terms energy: -151.753626 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -45.312 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -534.551997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.551997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816614 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.003949 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.531 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: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -530.098344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.414552 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -146.807 Base-Backbone interact. energy: -0.001 local terms energy: -154.948583 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -47.198 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: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -535.578444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.578444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245434 (E_RNA) where: Base-Base interactions energy: -383.934 where: short stacking energy: -149.241 Base-Backbone interact. energy: -0.073 local terms energy: -152.239183 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -518.182834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.182834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915021 (E_RNA) where: Base-Base interactions energy: -379.249 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.004 local terms energy: -141.478254 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -500.743428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089422 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -142.392 Base-Backbone interact. energy: -0.002 local terms energy: -132.193464 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -510.586397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.586397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099144 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.012 local terms energy: -134.228256 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -41.193 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -490.181022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.181022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.436014 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.823 local terms energy: -123.865767 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -41.621 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: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -558.327603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775593 (E_RNA) where: Base-Base interactions energy: -400.832 where: short stacking energy: -156.649 Base-Backbone interact. energy: 0.270 local terms energy: -158.766734 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -570.276363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478327 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.009 local terms energy: -164.948321 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -562.519978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.750983 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.157 local terms energy: -156.302157 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -548.272007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476600 (E_RNA) where: Base-Base interactions energy: -402.957 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.000 local terms energy: -145.519639 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -536.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528603 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -148.520 Base-Backbone interact. energy: -0.172 local terms energy: -149.637858 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -537.804106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.804106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015259 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.001 local terms energy: -152.882598 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -517.045202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.045202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.436076 (E_RNA) where: Base-Base interactions energy: -376.519 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.006 local terms energy: -140.910613 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -42.328 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: 491 Temperature: 1.250000 Total energy: -513.353670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022618 (E_RNA) where: Base-Base interactions energy: -370.964 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.007 local terms energy: -144.354851 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -505.086982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.086982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.435012 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.005 local terms energy: -132.941905 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -39.604 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -490.142231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.575530 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -137.492 Base-Backbone interact. energy: -0.167 local terms energy: -129.961302 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -44.638 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: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -570.944938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434485 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.135 local terms energy: -168.256428 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -565.907599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112671 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.424 local terms energy: -165.460993 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -547.788146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069298 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.008 local terms energy: -156.598226 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -540.950550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.307203 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.029 local terms energy: -143.615036 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -532.107118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.434696 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.084 local terms energy: -143.298094 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -48.885 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: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -531.618960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.618960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359741 (E_RNA) where: Base-Base interactions energy: -385.036 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.001 local terms energy: -147.873226 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.741 (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: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -519.244505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.244505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693442 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.012 local terms energy: -143.234360 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.984 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: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -517.373479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.373479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843859 (E_RNA) where: Base-Base interactions energy: -373.937 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.017 local terms energy: -143.889785 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -47.033 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -491.674809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.674809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143281 (E_RNA) where: Base-Base interactions energy: -365.448 where: short stacking energy: -139.537 Base-Backbone interact. energy: 0.064 local terms energy: -128.257314 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -499.413974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.736441 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.248 local terms energy: -143.787607 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -561.804591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.804591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930340 (E_RNA) where: Base-Base interactions energy: -398.600 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.506 local terms energy: -162.824443 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -48.296 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: 493 Temperature: 0.950000 Total energy: -563.093518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.093518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332798 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.004 local terms energy: -156.996100 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -553.490769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915801 (E_RNA) where: Base-Base interactions energy: -393.251 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.003 local terms energy: -161.209491 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -551.203700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.203700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.412471 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.004 local terms energy: -154.311149 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -526.322826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.322826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689288 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.041 local terms energy: -150.595583 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -46.524 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: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -541.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.509126 (E_RNA) where: Base-Base interactions energy: -389.846 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.001 local terms energy: -151.662386 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -47.690 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: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -516.859500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.859500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996657 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.151 local terms energy: -133.845733 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -42.035 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -526.486836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.486836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033526 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.043 local terms energy: -144.670739 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -490.390898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.847093 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -142.731 Base-Backbone interact. energy: -0.005 local terms energy: -136.918166 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -505.005901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.005901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276309 (E_RNA) where: Base-Base interactions energy: -357.695 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.615 local terms energy: -147.407177 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -565.746936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.746936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101391 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.003 local terms energy: -170.697406 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -563.904388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999681 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.280 local terms energy: -163.912245 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -565.479870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.479870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674172 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.012 local terms energy: -164.684313 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -551.229625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385025 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -152.261 Base-Backbone interact. energy: -0.041 local terms energy: -153.656649 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -43.821 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: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -533.059730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.059730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175831 (E_RNA) where: Base-Base interactions energy: -382.799 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.161 local terms energy: -150.245476 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -523.735813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.735813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056171 (E_RNA) where: Base-Base interactions energy: -379.871 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.002 local terms energy: -147.892171 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -519.544102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.929340 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.013 local terms energy: -148.426764 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -510.681652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.071657 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -137.890 Base-Backbone interact. energy: -0.142 local terms energy: -143.223681 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -497.608653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788440 (E_RNA) where: Base-Base interactions energy: -352.142 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.430 local terms energy: -145.283966 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -484.832142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.832142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.253204 (E_RNA) where: Base-Base interactions energy: -357.099 where: short stacking energy: -138.587 Base-Backbone interact. energy: -0.048 local terms energy: -130.197471 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -556.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910494 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.027 local terms energy: -165.289222 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -556.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.659094 (E_RNA) where: Base-Base interactions energy: -393.041 where: short stacking energy: -159.054 Base-Backbone interact. energy: -0.004 local terms energy: -164.018330 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -556.934632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146686 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.001 local terms energy: -165.331054 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -540.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.669360 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.003 local terms energy: -163.583862 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -537.019547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.019547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.257242 (E_RNA) where: Base-Base interactions energy: -386.439 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.068 local terms energy: -150.750093 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -530.635624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.635624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190841 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -151.114 Base-Backbone interact. energy: -0.240 local terms energy: -148.760883 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -508.914820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445034 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.054 local terms energy: -141.394814 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -506.140167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.952965 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.718 local terms energy: -138.675082 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -501.927941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.927941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331473 (E_RNA) where: Base-Base interactions energy: -360.376 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.049 local terms energy: -141.906163 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -43.965 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: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -500.688836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.688836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864165 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -133.248 Base-Backbone interact. energy: -0.576 local terms energy: -143.262033 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -45.084 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: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -563.958615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125257 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.015 local terms energy: -163.540750 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -564.237151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864389 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.013 local terms energy: -161.689947 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -50.160 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: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -552.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.621340 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.002 local terms energy: -161.386804 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -549.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.030293 (E_RNA) where: Base-Base interactions energy: -386.242 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.155 local terms energy: -163.633660 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -523.832288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344568 (E_RNA) where: Base-Base interactions energy: -373.156 where: short stacking energy: -148.901 Base-Backbone interact. energy: 0.015 local terms energy: -152.818691 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -533.247535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.247535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409879 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.005 local terms energy: -148.000128 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -45.859 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -507.115567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.115567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.438043 (E_RNA) where: Base-Base interactions energy: -368.898 where: short stacking energy: -148.797 Base-Backbone interact. energy: -0.069 local terms energy: -138.470369 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -513.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.575651 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.002 local terms energy: -140.686578 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -498.477540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.477540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154158 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.111 local terms energy: -125.735016 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -43.201 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: 496 Temperature: 1.350000 Total energy: -506.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.997082 (E_RNA) where: Base-Base interactions energy: -370.264 where: short stacking energy: -132.797 Base-Backbone interact. energy: -0.006 local terms energy: -136.726851 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -40.106 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: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -575.519186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.582288 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.001 local terms energy: -162.069831 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -49.718 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: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -565.603513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.603513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998464 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.286 local terms energy: -167.586320 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -555.756795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921138 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.124 local terms energy: -159.347980 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -46.376 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: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -542.174451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.702127 (E_RNA) where: Base-Base interactions energy: -384.500 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.001 local terms energy: -158.201452 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.692 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: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -531.843727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.843727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113510 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.002 local terms energy: -150.317934 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -523.399545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.399545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.845541 (E_RNA) where: Base-Base interactions energy: -384.767 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.083 local terms energy: -138.995395 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -513.326695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423506 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.040 local terms energy: -142.233799 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -43.152 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: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -511.477882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.315225 (E_RNA) where: Base-Base interactions energy: -368.603 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.007 local terms energy: -143.705599 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -45.931 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: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -505.116686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.329888 (E_RNA) where: Base-Base interactions energy: -374.044 where: short stacking energy: -144.648 Base-Backbone interact. energy: -0.593 local terms energy: -136.477429 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -492.720909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.720909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.838850 (E_RNA) where: Base-Base interactions energy: -355.453 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.006 local terms energy: -138.380311 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -569.680767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.839255 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.003 local terms energy: -158.231368 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -568.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705690 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.004 local terms energy: -161.929695 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.512 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -562.895831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290106 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.000 local terms energy: -166.581106 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -46.133 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: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -551.513939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.765339 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.047 local terms energy: -157.187848 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -530.552127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.552127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761507 (E_RNA) where: Base-Base interactions energy: -388.388 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.011 local terms energy: -145.435130 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -521.393742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.393742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550304 (E_RNA) where: Base-Base interactions energy: -376.885 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.426 local terms energy: -145.853638 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -539.738595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883285 (E_RNA) where: Base-Base interactions energy: -399.128 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.454 local terms energy: -140.300785 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -48.054 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: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -511.915752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.637082 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -144.259 Base-Backbone interact. energy: -0.465 local terms energy: -142.155812 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -510.246947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.246947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581913 (E_RNA) where: Base-Base interactions energy: -370.131 where: short stacking energy: -140.230 Base-Backbone interact. energy: 0.561 local terms energy: -141.011744 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -44.500 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: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -504.291620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.291620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.127001 (E_RNA) where: Base-Base interactions energy: -362.530 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.041 local terms energy: -144.556228 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -570.307137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.612711 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.598 local terms energy: -162.581016 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -559.494612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702340 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.165 local terms energy: -159.563365 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -553.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.666785 (E_RNA) where: Base-Base interactions energy: -396.233 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.024 local terms energy: -158.041685 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -535.076365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627273 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.021 local terms energy: -154.059033 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -535.517254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667461 (E_RNA) where: Base-Base interactions energy: -388.949 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.413 local terms energy: -147.651963 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -531.760469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916739 (E_RNA) where: Base-Base interactions energy: -390.369 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.001 local terms energy: -141.633256 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -520.157785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.157785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597241 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -147.686 Base-Backbone interact. energy: -0.001 local terms energy: -138.928011 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -523.377265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.377265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775041 (E_RNA) where: Base-Base interactions energy: -377.970 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.021 local terms energy: -146.219276 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -507.057597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.450652 (E_RNA) where: Base-Base interactions energy: -375.453 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.629 local terms energy: -131.368669 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -484.739834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.837596 (E_RNA) where: Base-Base interactions energy: -351.160 where: short stacking energy: -138.290 Base-Backbone interact. energy: -0.193 local terms energy: -134.483862 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -40.475 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -574.434363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.434363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.756256 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.282 local terms energy: -158.286083 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -566.434958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.434958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596361 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.193 local terms energy: -156.301630 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.386 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: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -545.713256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835328 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -155.353 Base-Backbone interact. energy: -0.583 local terms energy: -148.143723 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -42.897 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: 500 Temperature: 1.050000 Total energy: -550.166208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700648 (E_RNA) where: Base-Base interactions energy: -387.635 where: short stacking energy: -152.645 Base-Backbone interact. energy: -0.001 local terms energy: -163.064951 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -537.111784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.111784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411039 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.599 local terms energy: -152.266534 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -528.327953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.327953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.610877 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.004 local terms energy: -149.709648 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -531.904499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.904499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.130710 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.003 local terms energy: -150.056044 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -508.095943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.095943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.306473 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -145.648 Base-Backbone interact. energy: 0.468 local terms energy: -138.082642 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -503.012101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.280412 (E_RNA) where: Base-Base interactions energy: -358.977 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.214 local terms energy: -144.089303 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -45.728 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -491.483996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.966946 (E_RNA) where: Base-Base interactions energy: -358.350 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.584 local terms energy: -133.033378 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -42.640 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -567.905701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015091 (E_RNA) where: Base-Base interactions energy: -404.330 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.001 local terms energy: -163.684025 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.895 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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -566.160078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.160078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273675 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.008 local terms energy: -164.843518 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -549.629123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.629123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679011 (E_RNA) where: Base-Base interactions energy: -391.431 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.044 local terms energy: -159.170452 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -557.359380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771947 (E_RNA) where: Base-Base interactions energy: -394.147 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.239 local terms energy: -164.662924 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -536.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.617662 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.002 local terms energy: -154.243539 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -543.429073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.429073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.726730 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -151.645 Base-Backbone interact. energy: -0.248 local terms energy: -159.246691 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -520.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.158412 (E_RNA) where: Base-Base interactions energy: -369.228 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.929203 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.155 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: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -514.413881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.617017 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -141.456 Base-Backbone interact. energy: -0.026 local terms energy: -141.666605 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.609 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: 8 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -503.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497057 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.003 local terms energy: -124.126641 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -498.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.761267 (E_RNA) where: Base-Base interactions energy: -358.179 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.087 local terms energy: -141.495596 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17299505 moves confirmed later: 18679829 all moves confirmed: 35979334 percent of confirmed moves: 4.497417 current total energy: -526.760389 recalc. total energy: -526.760389 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17235795 moves confirmed later: 18568695 all moves confirmed: 35804490 percent of confirmed moves: 4.475561 current total energy: -506.660438 recalc. total energy: -506.660438 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17257925 moves confirmed later: 18600843 all moves confirmed: 35858768 percent of confirmed moves: 4.482346 current total energy: -494.504242 recalc. total energy: -494.504242 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17445889 moves confirmed later: 18860647 all moves confirmed: 36306536 percent of confirmed moves: 4.538317 current total energy: -495.825458 recalc. total energy: -495.825458 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 17847359 moves confirmed later: 19273613 all moves confirmed: 37120972 percent of confirmed moves: 4.640122 current total energy: -492.863582 recalc. total energy: -492.863582 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 19379966 moves confirmed later: 20957515 all moves confirmed: 40337481 percent of confirmed moves: 5.042185 current total energy: -483.851137 recalc. total energy: -483.851137 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17432729 moves confirmed later: 18843910 all moves confirmed: 36276639 percent of confirmed moves: 4.534580 current total energy: -438.319316 recalc. total energy: -438.319316 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 18299237 moves confirmed later: 19687460 all moves confirmed: 37986697 percent of confirmed moves: 4.748337 current total energy: -491.671921 recalc. total energy: -491.671921 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 17918595 moves confirmed later: 19288429 all moves confirmed: 37207024 percent of confirmed moves: 4.650878 current total energy: -435.566238 recalc. total energy: -435.566238 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 18167103 moves confirmed later: 19679992 all moves confirmed: 37847095 percent of confirmed moves: 4.730887 current total energy: -463.428062 recalc. total energy: -463.428062 out arg RESULTS//1/MMP1-fe910c8b_01 Time of doing 8000000 iterations: 7208.571 seconds